Protein Conformation
The characteristic 3-dimensional shape of a protein, including the secondary, supersecondary (motifs), tertiary (domains) and quaternary structure of the peptide chain. PROTEIN STRUCTURE, QUATERNARY describes the conformation assumed by multimeric proteins (aggregates of more than one polypeptide chain).
Erabutoxins
X-Ray Diffraction
The scattering of x-rays by matter, especially crystals, with accompanying variation in intensity due to interference effects. Analysis of the crystal structure of materials is performed by passing x-rays through them and registering the diffraction image of the rays (CRYSTALLOGRAPHY, X-RAY). (From McGraw-Hill Dictionary of Scientific and Technical Terms, 4th ed)
Models, Molecular
Magnetic Resonance Spectroscopy
Structure-Activity Relationship
Amino Acid Sequence
Protein Binding
Crystallography, X-Ray
Protein Structure, Secondary
Molecular Sequence Data
Descriptions of specific amino acid, carbohydrate, or nucleotide sequences which have appeared in the published literature and/or are deposited in and maintained by databanks such as GENBANK, European Molecular Biology Laboratory (EMBL), National Biomedical Research Foundation (NBRF), or other sequence repositories.
Circular Dichroism
Binding Sites
Protein Structure, Tertiary
The level of protein structure in which combinations of secondary protein structures (alpha helices, beta sheets, loop regions, and motifs) pack together to form folded shapes called domains. Disulfide bridges between cysteines in two different parts of the polypeptide chain along with other interactions between the chains play a role in the formation and stabilization of tertiary structure. Small proteins usually consist of only one domain but larger proteins may contain a number of domains connected by segments of polypeptide chain which lack regular secondary structure.
Thermodynamics
A rigorously mathematical analysis of energy relationships (heat, work, temperature, and equilibrium). It describes systems whose states are determined by thermal parameters, such as temperature, in addition to mechanical and electromagnetic parameters. (From Hawley's Condensed Chemical Dictionary, 12th ed)
Hydrogen Bonding
Solutions
Nuclear Magnetic Resonance, Biomolecular
Polymorphism, Single-Stranded Conformational
Variation in a population's DNA sequence that is detected by determining alterations in the conformation of denatured DNA fragments. Denatured DNA fragments are allowed to renature under conditions that prevent the formation of double-stranded DNA and allow secondary structure to form in single stranded fragments. These fragments are then run through polyacrylamide gels to detect variations in the secondary structure that is manifested as an alteration in migration through the gels.
Mutation
Models, Chemical
Molecular Dynamics Simulation
Ligands
A molecule that binds to another molecule, used especially to refer to a small molecule that binds specifically to a larger molecule, e.g., an antigen binding to an antibody, a hormone or neurotransmitter binding to a receptor, or a substrate or allosteric effector binding to an enzyme. Ligands are also molecules that donate or accept a pair of electrons to form a coordinate covalent bond with the central metal atom of a coordination complex. (From Dorland, 27th ed)
Solvents
Cornea
The transparent anterior portion of the fibrous coat of the eye consisting of five layers: stratified squamous CORNEAL EPITHELIUM; BOWMAN MEMBRANE; CORNEAL STROMA; DESCEMET MEMBRANE; and mesenchymal CORNEAL ENDOTHELIUM. It serves as the first refracting medium of the eye. It is structurally continuous with the SCLERA, avascular, receiving its nourishment by permeation through spaces between the lamellae, and is innervated by the ophthalmic division of the TRIGEMINAL NERVE via the ciliary nerves and those of the surrounding conjunctiva which together form plexuses. (Cline et al., Dictionary of Visual Science, 4th ed)
Electrophoresis, Gel, Two-Dimensional
Dimethyl Sulfoxide
A highly polar organic liquid, that is used widely as a chemical solvent. Because of its ability to penetrate biological membranes, it is used as a vehicle for topical application of pharmaceuticals. It is also used to protect tissue during CRYOPRESERVATION. Dimethyl sulfoxide shows a range of pharmacological activity including analgesia and anti-inflammation.
Corneal Dystrophies, Hereditary
Ethylenebis(dithiocarbamates)
Atmospheric Pressure
Air Ionization
Galaxies
Molecular Structure
Search Engine
Alanine Racemase
Serine C-Palmitoyltransferase
Ceramides
Alanine
Copyright
It is a form of protection provided by law. In the United States this protection is granted to authors of original works of authorship, including literary, dramatic, musical, artistic, and certain other intellectual works. This protection is available to both published and unpublished works. (from Circular of the United States Copyright Office, 6/30/2008)
Editorial Policies
Publishing
Electronic Mail
Messages between computer users via COMPUTER COMMUNICATION NETWORKS. This feature duplicates most of the features of paper mail, such as forwarding, multiple copies, and attachments of images and other file types, but with a speed advantage. The term also refers to an individual message sent in this way.
Inositol
An isomer of glucose that has traditionally been considered to be a B vitamin although it has an uncertain status as a vitamin and a deficiency syndrome has not been identified in man. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1379) Inositol phospholipids are important in signal transduction.
Molecular dynamics studies of U1A-RNA complexes. (1/8682)
The U1A protein binds to a hairpin RNA and an internal-loop RNA with picomolar affinities. To probe the molecular basis of U1A binding, we performed state-of-the-art nanosecond molecular dynamics simulations on both complexes. The good agreement with experimental structures supports the protocols used in the simulations. We compare the dynamics, hydrogen-bonding occupancies, and interfacial flexibility of both complexes and also describe a rigid-body motion in the U1A-internal loop complex that is not observed in the U1A-hairpin simulation. We relate these observations to experimental mutational studies and highlight their significance in U1A binding affinity and specificity. (+info)Gangliosides of human kidney. (2/8682)
Five gangliosides isolated from human kidney have been characterized. The two main fractions were shown to be typical extraneural gangliosides in having lactose as their neutral carbohydrate moiety. Their structures were identified as: AcNeu(alpha2-3)Gal(beta1-4)Glc(beta1-1)Cer and AcNeu(alpha2-8)AcNeu(alpha2-3)Gal(beta1-4)Glc(beta1-1)Cer. The two main hexosamine-containing gangliosides are structurally related to human blood group substances of glycosphingolipid nature. The following structures are postulated: AcNeu(alpha2-3)Gal(beta1-4)GlcNAc(beta1-3)Gal(beta1-4)Glc(beta1-1)Cer and AcNeu(alpha2-3)Gal(beta1-4)[Fuc(alpha1-3)]GlcNAc(beta1-3)Gal(beta1-4)Glc(beta1-1) Cer. The third hexosamine-containing ganglioside belongs to a different series of glycolipids and was shown to have the structure of a major ganglioside of human brain: AcNeu(alpha2-3)Gal(beta1-3)GalNAc(beta1-4)[AcNeu(alpha2-3)]Gal(beta1-4)Glc(beta1- 1)Cer. The fatty acid structure of different gangliosides was shown to resemble that of neutral glycolipids of human kidney with the nonhydroxy acids C16:0, C22:0, and C24:0 as major components. (+info)Carbon 13 NMR study of nonenzymatic reactions of pyridoxal 5'-phosphate with selected amino acids and of related reactions. (3/8682)
Carbon 13 nuclear magnetic resonance spectroscopy has been used to monitor the nonenzymatic reactions of pyridoxal 5'-phosphate with glycine, alanine, valine, serine, and with several other model compounds. Isotopically enriched amino acids were employed so that low concentrations could be utilized while still allowing relatively rapid acquisition of spectral data. The results for alanine and serine are particularly noteworthy in that alanine is deaminated to pyruvate and pyruvate is aminated to alanine, but contrary to the enzymatic reactions of various serine dehydratases wherein serine is converted to pyruvate, the nonenzymatic reaction utilizing serine results in hydroxypruvate rather than pyruvate formation. In the reverse reaction, hydroxypyruvate is aminated to serine but very inefficiently relative to the amination of pyruvate to alanine. The experimental results have been formulated into a proposed reaction mechanism for deamination of amino acids by pyridoxal-P. (+info)Voltage sensors in domains III and IV, but not I and II, are immobilized by Na+ channel fast inactivation. (4/8682)
Using site-directed fluorescent labeling, we examined conformational changes in the S4 segment of each domain of the human skeletal muscle sodium channel (hSkM1). The fluorescence signals from S4 segments in domains I and II follow activation and are unaffected as fast inactivation settles. In contrast, the fluorescence signals from S4 segments in domains III and IV show kinetic components during activation and deactivation that correlate with fast inactivation and charge immobilization. These results indicate that in hSkM1, the S4 segments in domains III and IV are responsible for voltage-sensitive conformational changes linked to fast inactivation and are immobilized by fast inactivation, while the S4 segments in domains I and II are unaffected by fast inactivation. (+info)Quantitative study of polymer conformation and dynamics by single-particle tracking. (5/8682)
We present a new method for analyzing the dynamics of conformational fluctuations of individual flexible polymer molecules. In single-particle tracking (SPT), one end of the polymer molecule is tethered to an immobile substratum. A microsphere attached to the other end serves as an optical marker. The conformational fluctuations of the polymer molecule can be measured by optical microscopy via the motion of the microsphere. The bead-and-spring theory for polymer dynamics is further developed to account for the microsphere, and together the measurement and the theory yield quantitative information about molecular conformations and dynamics under nonperturbing conditions. Applying the method to measurements carried out on DNA molecules provides information complementary to recent studies of single DNA molecules under extensional force. Combining high precision measurements with the theoretical analysis presented here creates a powerful tool for studying conformational dynamics of biological and synthetic macromolecules at the single-molecule level. (+info)The structure of human parathyroid hormone-related protein(1-34) in near-physiological solution. (6/8682)
Parathyroid hormone-related protein plays a major role in the pathogenesis of humoral hypercalcemia of malignancy. Under normal physiological conditions, parathyroid hormone-related protein is produced in a wide variety of tissues and acts in an autocrine or paracrine fashion. Parathyroid hormone-related protein and parathyroid hormone bind to and activate the same G-protein-coupled receptor. Here we present the structure of the biologically active NH2-terminal domain of human parathyroid hormone-related protein(1-34) in near-physiological solution in the absence of crowding reagents as determined by two-dimensional proton magnetic resonance spectroscopy. An improved strategy for structure calculation revealed the presence of two helices, His-5-Leu-8 and Gln-16-Leu-27, connected by a flexible linker. The parathyroid hormone-related protein(1-34) structure and the structure of human parathyroid hormone(1-37) as well as human parathyroid hormone(1-34) are highly similar, except for the well defined turn, His-14-Ser-17, present in parathyroid hormone. Thus, the similarity of the binding affinities of parathyroid hormone and parathyroid hormone-related protein to their common receptor may be based on their structural similarity. (+info)Apolipoprotein A-I charge and conformation regulate the clearance of reconstituted high density lipoprotein in vivo. (7/8682)
While low apolipoprotein A-I (apoA-I) levels are primarily associated with increased high density lipoprotein (HDL) fractional catabolic rate (FCR), the factors that regulate the clearance of HDL from the plasma are unclear. In this study, the effect of lipid composition of reconstituted HDL particles (LpA-I) on their rate of clearance from rabbit plasma has been investigated. Sonicated LpA-I containing 1 to 2 molecules of purified human apoA-I and 5 to 120 molecules of palmitoyl-oleoyl phosphatidylcholine (POPC) exhibit similar charge and plasma FCR to that for lipid free apoA-I, 2.8 pools/day. Inclusion of 1 molecule of apoA-II to an LpA-I complex increases the FCR to 3.5 pools/day, a value similar to that observed for exchanged-labeled HDL3. In contrast, addition of 40 molecules of triglyceride, diglyceride, or cholesteryl ester to a sonicated LpA-I containing 120 moles of POPC and 2 molecules of apoA-I increases the negative charge of the particle and reduces the FCR to 1.8 pools/day. Discoidal LpA-I are the most positively charged lipoprotein particles and also have the fastest clearance rates, 4.5 pools/day. Immunochemical characterization of the different LpA-I particles shows that the exposure of an epitope at residues 98 to 121 of the apoA-I molecule is associated with an increased negative particle charge and a slower clearance from the plasma. We conclude that the charge and conformation of apoA-I are sensitive to the lipid composition of LpA-I and play a central role in regulating the clearance of these lipoproteins from plasma. conformation regulate the clearance of reconstituted high density lipoprotein in vivo. (+info)Application of distance geometry to 3D visualization of sequence relationships. (8/8682)
SUMMARY: We describe the application of distance geometry methods to the three-dimensional visualization of sequence relationships, with examples for mumps virus SH gene cDNA and prion protein sequences. Sequence-sequence distance measures may be obtained from either a multiple sequence alignment or from sets of pairwise alignments. AVAILABILITY: C/Perl code and HTML/VRML files from http://www.nibsc.ac.uk/dg3dseq/ (+info)
Language: English / Publisher: American Chemical Society / Subject: Molecular Structure and Molecular Conformation - Linus...
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Naphthalene
Dieter Cremer; Thomas Schmidt; Charles W. Bock (1985). "Theoretical determination of molecular structure and conformation. 14. ...
Bicyclo(6.2.0)decapentaene
"Theoretical determination of molecular structure and conformation. 14. Is bicyclo[6.2.0]decapentaene aromatic or antiaromatic ...
Neuromuscular-blocking drug
Lee, C.; Jones, T. (2002). "Molecular conformation-activity relationship of decamethonium congeners". British Journal of ... In general, molecular rigidity contributes to potency, while size affects whether a muscle relaxant shows a polarizing or a ... Comparing molecular lengths, the pachycurares dimethyltubocurarine and d-tubocurarine both are very rigid and measure close to ... Mivacurium for example has a molecular length of 3.6 nm when stretched out, far from the 2 to 2.1 nm optimum. Mivacurium, ...
Decamethonium
"Molecular conformation-activity relationship of decamethonium congeners". British Journal of Anaesthesia. 88 (5): 692-9. doi: ...
Estramustine phosphate
"Molecular conformation of estramustine and two analogues". Mol. Pharmacol. 41 (3): 569-76. PMID 1545778. Hauser AR, Merryman R ... The medication is of about 91% higher molecular weight than estradiol due to the presence of its C3 normustine and C17β ... Anticoagulant therapy with medications such as aspirin, warfarin, unfractionated and low-molecular-weight heparin, and vitamin ...
Tetrahydrofuran
Dieter Cremer, "Theoretical determination of molecular structure and conformation. XI. The puckering of oxolanes", Israel ... THF is a weak Lewis base that forms molecular complexes with many transition metal halides. Typical complexes are of the ... For example, it can be used to dissolve polymers prior to determining their molecular mass using gel permeation chromatography ... Although THF is traditionally dried by distillation from an aggressive desiccant, molecular sieves are superior. THF is a Lewis ...
Dihedral angle
... s are used to specify the molecular conformation. Stereochemical arrangements corresponding to angles between 0° ... The syn-conformation shown above, with a dihedral angle of 60° is less stable than the anti-conformation with a dihedral angle ... The synperiplanar conformation is also known as the syn- or cis-conformation; antiperiplanar as anti or trans; and synclinal as ... Application to side-chain prediction". Journal of Molecular Biology. 230 (2): 543-74. doi:10.1006/jmbi.1993.1170. PMID 8464064 ...
C3a receptor
Reid RC, Yau MK, Singh R, Lim J, Fairlie DP (August 2014). "Stereoelectronic effects dictate molecular conformation and ... Molecular Immunology. 35 (3): 137-48. doi:10.1016/S0161-5890(98)00021-2. PMID 9694514. Lienenklaus S, Ames RS, Tornetta MA, ... "Molecular cloning and characterization of the human anaphylatoxin C3a receptor". The Journal of Biological Chemistry. 271 (34 ...
Neosaxitoxin
Sheets MF, Fozzard HA, Lipkind GM, Hanck DA (January 2010). "Sodium channel molecular conformations and antiarrhythmic drug ... Molecular Toxicology. 1 (2-3): 209-16. PMID 3130568. Schwartz DM, Duncan KG, Fields HL, Jones MR (October 1998). "Tetrodotoxin ...
Polymer stabilizers
Part VI-Relationship between performance and molecular conformation". Polymer Degradation and Stability. 39 (3): 329-343. doi: ... These alkyl radicals react very rapidly with molecular oxygen (rate constants ≈ 107-109 mol-1 s-1) to give peroxy radicals, ... Modern phenolic antioxidants have complex molecular structures, often including a propionate-group at the para position of the ...
Calponin 1
Jin JP, Walsh MP, Sutherland C, Chen W (September 2000). "A role for serine-175 in modulating the molecular conformation of ... Ser175 phosphorylation alters the molecular conformation of calponin and dissociates calponin from F-actin. The consequence is ... Masuda H, Tanaka K, Takagi M, Ohgami K, Sakamaki T, Shibata N, Takahashi K (August 1996). "Molecular cloning and ... Burgstaller G, Kranewitter WJ, Gimona M (May 2002). "The molecular basis for the autoregulation of calponin by isoform-specific ...
I-TASSER
"Atomic-Level Protein Structure Refinement Using Fragment-Guided Molecular Dynamics Conformation Sampling". Structure. 19 (12): ... Atomic-level structure refinement by fragment-guided molecular dynamics simulation (FG-MD) or ModRefiner 6, Structure-based ...
CHELPG
It should be remembered that atomic charges depend on the molecular conformation. The representative atomic charges for ... While CHELPG is restricted to non-periodic (e.g., molecular) systems, the DDEC methods can be applied to both non-periodic and ... flexible molecules hence should be computed as average values over several molecular conformations. A number of alternative ... The charge calculation methods based on fitting of molecular electrostatic potential (MESP) (including CHELPG) are not well- ...
Edgar Heilbronner
E. Heilbronner (1964). "Hückel molecular orbitals of Möbius-type conformations of annulenes". Tetrahedron Letters. 5 (29): 1923 ... On Molecular Orbital Correlation Diagrams, the Occurrence of Möbius Systems in Cyclization Reactions, and Factors Controlling ...
Möbius aromaticity
Heilbronner, E. (1964). "Hückel molecular orbitals of Möbius-type conformations of annulenes". Tetrahedron Letters. 5 (29): ... In terms of molecular orbital theory these compounds have in common a monocyclic array of molecular orbitals in which there is ... Möbius molecular systems were considered in 1964 by Edgar Heilbronner by application of the Hückel method, but the first such ... One of them was found to have a C2 molecular symmetry corresponding to a Möbius aromatic and another Hückel isomer was found ...
Alpha-1 antitrypsin
Acute-phase glycoproteins: molecular biology, biochemistry and clinical applications. CRC Press. pp. 3-19. DeMeo DL, Silverman ... Elliott PR, Abrahams JP, Lomas DA (January 1998). "Wild-type alpha 1-antitrypsin is in the canonical inhibitory conformation". ... Lomas DA (2005). "Molecular mousetraps, alpha1-antitrypsin deficiency and the serpinopathies". Clinical Medicine. 5 (3): 249-57 ... citation needed] Kalsheker N (April 1989). "Alpha 1-antitrypsin: structure, function and molecular biology of the gene". ...
Judith Frydman
"POSTPONED - Knowing right from wrong (protein conformation): the challenging choices of (molecular) chaperones , NIH Office of ... In 2017, she was given the American Society for Biochemistry and Molecular Biology-Merck Award. She is an editor of the Journal ... Her laboratory discovered the molecular chaperone TRiC/CCT and determined its mechanism and function for protein folding. She ...
1,5-Cyclooctadiene
The molecular conformation of (E,E)-COD is twisted rather than chair-like. The compound has been investigated as a click ... Boeckh, Dieter; Huisgen, Rolf; Noeth, Heinrich (1987). "Preparation and conformation of (E,E)-1,5-cyclooctadiene". J. Am. Chem ...
Heparin
Mulloy B, Forster MJ, Jones C, Davies DB (1 January 1993). "N.M.R. and molecular-modelling studies of the solution conformation ... "N.M.R. and molecular-modeling studies of the solution conformation of heparin". Shaya D; Tocilj A.; et al. (2006). "Crystal ... Native heparin is a polymer with a molecular weight ranging from 3 to 30 kDa, although the average molecular weight of most ... Two models were constructed, one in which all IdoA(2S) were in the 2S0 conformation (A and B below), and one in which they are ...
Robert Charles Hider
Hider RC, Drake AF, Inagaki F, Williams RJP, Endo T and Miyatawa T. The molecular conformation of α-cobratoxin as studied by ... Molecular conformation of α- bungarotoxin as studied by nuclear magnetic resonance and circular dichroism. J. Mol. Biol., 1985 ...
Poly(A)-binding protein
The polyadenylate RNA adopts an extended conformation running the length of the molecular trough. Adenine recognition is ...
Dendrotoxin
However, the molecular architecture and folding conformation of these proteins are all very similar. Dendrotoxins possess a ... and Structure-Activity Studies of Dendrotoxin and Its Homologues Using Molecular Mechanics and Molecular Dynamics Techniques. ... Journal of Molecular Biology 296:1283-1294 Harvey AL, Rowan EG, Vatanpour H, Engstrom A, Westerlund B, Karlsson E (1997). ... A two-stranded antiparallel β-sheet occupies the central part of the molecular structure. These two β-strands are connected by ...
Cyclooctane
"The molecular structure and conformation of cyclooctane as determined by electron diffraction and molecular mechanics ... Hendrickson, James B. (1967). "Molecular Geometry V. Evaluation of Functions and Conformations of Medium Rings". Journal of the ... This conformation was confirmed by Allinger and co-workers. The crown conformation (below) is slightly less stable. Among the ... Cyclooctane is a cycloalkane with the molecular formula (CH2)8. It is a simple colourless hydrocarbon, but it is often a ...
Knotted polymers
Circuit topology and knot theory formalise and classify such molecular conformations. A simple modification to atom transfer ... Of note, 85% of elasticity in natural rubber is due to knot-like structures within its molecular chain. An intramolecular ... Erman, James E. Mark ; Burak (2007). Rubberlike elasticity : a molecular primer (2. ed.). Cambridge [u.a.]: Cambridge Univ. ...
Pharmacophore
Molecular superimposition - Superimpose ("fit") all combinations of the low-energy conformations of the molecules. Similar ( ... Kier LB (September 1967). "Molecular orbital calculation of preferred conformations of acetylcholine, muscarine, and muscarone ... A pharmacophore is an abstract description of molecular features that are necessary for molecular recognition of a ligand by a ... Conformational analysis - Generate a set of low energy conformations that is likely to contain the bioactive conformation for ...
Perfluorocyclohexane
The molecule predominantly exists in its chair conformation, in which it possesses D3d molecular symmetry. Sander, M.; Blöchl, ...
Benzil
Hagen "Gas-phase molecular structure and conformation of benzil as determined by electron diffraction" J. Phys. Chem., 1987, 91 ... anti-conformation. Most benzil is used in the free-radical curing of polymer networks. Ultraviolet radiation decomposes benzil ...
Protein purification
Affinity Chromatography is a separation technique based upon molecular conformation, which frequently utilizes application ... Second, proteins can be separated according to their size or molecular weight via size exclusion chromatography or by SDS-PAGE ... and it is not able to distinguish between proteins with similar apparent molecular weight. If the protein has a distinguishing ... milder detergents such as Triton X-100 or CHAPS can be used to retain the protein's native conformation during complete ...
Strain (chemistry)
A highly strained, higher energy molecular conformation will spontaneously convert to the lower energy molecular conformation. ... The equilibrium of two molecular conformations is determined by the difference in Gibbs free energy of the two conformations. ... The anti conformation of butane is approximately 0.9 kcal mol−1 (3.8 kJ mol−1) more stable than the gauche conformation. Both ... For example, n-butane has two possible conformations, anti and gauche. The anti conformation is more stable by 0.9 kcal mol−1. ...
Centrifugation
... it had exactly the same molecular weight.[11][12] How something of such a large molecular mass could be consistently found, ... and conformation. Samples are centrifuged with a high-density solution such as sucrose, caesium chloride, or iodixanol. The ... hemoglobin has a molecular weight of 68,000 Da, suggesting that there are four iron atoms present rather than one, and that no ... The same molecular mass was determined, and the presence of a spreading boundary suggested that it was a single compact ...
Oligosaccharyltransferase
Move these two large substrates into their proper locations and conformations.. *Activate the Asn amide nitrogen atom for the ... Karaoglu D, Kelleher DJ, Gilmore R (October 2001). "Allosteric regulation provides a molecular mechanism for preferential ... Marquardt T, Denecke J (June 2003). "Congenital disorders of glycosylation: review of their molecular bases, clinical ...
Alkali metal
The heavier alkali metals also favour the sterically congested conformation.[142] Several crystal structures of organopotassium ... in a molecular dynamics (MD) simulation study". Biophys. Chem. 120 (1): 1-9. doi:10.1016/j.bpc.2005.10.002. PMID 16253415.. ... Molecular Metal-Metal Bonds: Compounds, Synthesis, Properties. John Wiley and Sons. pp. 23-24. ISBN 978-3-527-33541-1. .. ... though molecular dynamic simulations may indicate the existence of an octahedral hexaaqua ion. There are also probably six ...
Canid hybrid
Wayne, R. (1993). "Molecular evolution of the dog family". Trends in Genetics. 9 (6): 218-24. doi:10.1016/0168-9525(93)90122-X ... generally are backcrossed to domestic dogs to maintain a domestic temperament and consistent conformation. ...
Fluorescence in situ hybridization
Methods in Molecular Biology. 1402. Springer New York. pp. 119-134. doi:10.1007/978-1-4939-3378-5_10. ISBN 9781493933761. . ... The extended conformation of the chromosomes allows dramatically higher resolution - even down to a few kilobases. The ... Fluorescence in situ hybridization (FISH) is a molecular cytogenetic technique that uses fluorescent probes that bind to only ... or adopting a chromosome territory conformation, as in interphase FISH. This is accomplished by applying mechanical shear along ...
GABAA receptor positive allosteric modulator
Molecular Pharmacology. 40 (3): 333-6. PMID 1654510.. *^ Maurice T, Junien JL, Privat A (Feb 1997). "Dehydroepiandrosterone ... weak modulators of GABAA receptor function because the flexible side chains in these analogues do not have the conformations ... The Journal of Steroid Biochemistry and Molecular Biology. 69 (1-6): 97-107. doi:10.1016/S0960-0760(98)00149-6. PMID 10418983. ... but 40 years later the molecular mechanism emerged to explain their depressant effect. In a rat brain slice preparation, the ...
Yellow fever
Receptor binding, as well as membrane fusion, are catalyzed by the protein E, which changes its conformation at low pH, causing ... The UTR contains PKS3 pseudoknot structure which serves as a molecular signal to stall the exonuclease and is the only viral ... "Molecular targets for flavivirus drug discovery". Antiviral Research. 81 (1): 6-15. doi:10.1016/j.antiviral.2008.08.004. PMC ... "Out of Africa: a molecular perspective on the introduction of yellow fever virus into the Americas". PLoS Pathog. 3 (5): e75. ...
Benzo(a)pyrene
"Crystal and molecular structure of a benzo-a-pyrene 7,8-diol 9,10-epoxide N2-deoxyguanosine adduct: Absolute configuration and ... conformation". Proceedings of the National Academy of Sciences. Retrieved January 3, 2006.. ... In 2016, the molecular mechanism was uncovered as damage to the macrophage membrane's lipid raft integrity by decreasing ... A 1996 study provided molecular evidence linking components in tobacco smoke to lung cancer. BaP was shown to cause genetic ...
Beta-glucan
Each type of beta-glucan comprises a different molecular backbone, level of branching, and molecular weight which affects its ... Differences in molecular weight, shape, and structure of β-glucans dictate the differences in biological activity.[6][7] ... Typically, β-glucans form a linear backbone with 1-3 β-glycosidic bonds but vary with respect to molecular mass, solubility, ...
Histone
"Molecular and Cellular Biology. 22 (5): 1298-306. doi:10.1128/MCB.22.5.1298-1306.2002. PMC 134702. PMID 11839797.. ... The most basic such formation is the 10 nm fiber or beads on a string conformation. This involves the wrapping of DNA around ... "Molecular and Cellular Biology. 23 (5): 1590-601. doi:10.1128/MCB.23.5.1590-1601.2003. PMC 151715. PMID 12588979.. ... "Molecular and Cellular Biology. 12 (11): 5249-59. doi:10.1128/mcb.12.11.5249. PMC 360458. PMID 1406694.. ...
Nuclear magnetic resonance spectroscopy of nucleic acids
... and sugar pucker conformations. The presence or absence of imino proton resonances, or of coupling between 15N atoms across a ... The first NMR spectra reported for a uniform low molecular weight native-sequence DNA, made with restriction enzymes, was ... which tend to adopt complex conformations such as stem-loops and pseudoknots. Interactions between RNA and metal ions can be ... studies focussed on tRNA because these nucleic acids were the only samples available at that time with low enough molecular ...
Receptor (biochemistry)
Boulpaep EL, Boron WF (2005). Medical physiology: a cellular and molecular approach. St. Louis, Mo: Elsevier Saunders. p. 90. ... Change in the receptor conformation such that binding of the agonist does not activate the receptor. This is seen with ion ... As a drug approaches a receptor, the receptor alters the conformation of its binding site to produce drug-receptor complex. ... Molecular Pharmacology. 64 (6): 1271-6. doi:10.1124/mol.64.6.1271. PMID 14645655.. ...
فهرست یهودیان برنده جایزه نوبل - ویکیپدیا، دانشنامهٔ آزاد
"for his studies of the molecular basis of eukaryotic transcription"[۳۷] ۲۰۰۹ عادا یونات Israel "for studies of the structure ... especially concerning the connection between the amino acid sequence and the biologically active conformation"[۲۶] ... "for his contribution to the development of the molecular ray method and his discovery of the گشتاور مغناطیسی of the پروتون"[۸۷] ...
Glycogen phosphorylase
"Molecular Biochemistry I. Rensselaer Polytechnic Institute. Retrieved 2009-01-10.. *. Goodsell DS (2001-12-01). "Glycogen ... There is also an alternative proposed mechanism involving a positively charged oxygen in a half-chair conformation.[3] ... Nogales-Gadea G, Arenas J, Andreu AL (January 2007). "Molecular genetics of McArdle's disease". Curr Neurol Neurosci Rep. 7 (1 ... AMP activates glycogen phosphorylase b by changing its conformation from a tense to a relaxed form. This relaxed form has ...
Benzo(a)pyren - Wikipedie
Crystal and molecular structure of a benzo-a-pyrene 7,8-diol 9,10-epoxide N2-deoxyguanosine adduct: Absolute configuration and ... conformation [online]. [cit. 2006-01-03]. (Proceedings of the National Academy of Sciences). Dostupné online.. ...
Հեպարին - Վիքիպեդիա՝ ազատ հանրագիտարան
N.M.R. and molecular-modelling studies of the solution conformation of heparin»։ Biochem. J. 293 (Pt 3): 849-858։ հունվարի 1, ... B. Mulloy, M.J. Forster։ «N.M.R. and molecular-modeling studies of the solution conformation of heparin» ... Fractionation of proteins by heparin chromatography։ Methods Mol Biol։ Methods in Molecular Biology™ 424։ 2008։ էջեր 213-21։ ... Eikelboom JW, Hankey GJ, Hankey (2002)։ «Low molecular weight heparins and heparinoids»։ The Medical Journal of Australia 177 ( ...
RNA world
The hydroxyl group also forces the ribose into the C3'-endo sugar conformation unlike the C2'-endo conformation of the ... "Journal of Molecular Evolution. 73 (1-2): 10-22. Bibcode:2011JMolE..73...10E. doi:10.1007/s00239-011-9453-4. PMC 3223571. PMID ... A replicating, low molecular weight RNA". Virology. 45 (2): 411-28. doi:10.1016/0042-6822(71)90342-4. PMID 5095900.. ... Crick FH (Dec 1968). "The origin of the genetic code". Journal of Molecular Biology. 38 (3): 367-79. doi:10.1016/0022-2836(68) ...
Proteasome
Murata S, Yashiroda H, Tanaka K (February 2009). "Molecular mechanisms of proteasome assembly". Nature Reviews Molecular Cell ... Three distinct conformational states of the 26S proteasome.[37] The conformations are hypothesized to be responsible for ... "Journal of Molecular and Cellular Cardiology. 71: 3-10. doi:10.1016/j.yjmcc.2013.12.015. PMC 4011959. PMID 24380730.. ... "Molecular Biology of the Cell. 18 (1): 153-65. doi:10.1091/mbc.E06-04-0338. PMC 1751312. PMID 17065559.. ...
Innate immune system
Microbiology and Molecular Biology Reviews. 61 (2): 136-69. doi:10.1128/.61.2.136-169.1997. PMC 232605. PMID 9184008.. ... When the cytoplasmic receptors MDA5 and RIG-I recognize a virus the conformation between the caspase-recruitment domain (CARD) ... Alberts B, Johnson A, Lewis J, Raff M, Roberts K, Walters P (2002). Molecular Biology of the Cell (Fourth ed.). New York and ... but are also able to react to a group of highly specialized molecular signals produced by other cells, called cytokines. The ...
Beta-amiloide, a enciclopedia libre
Methods in Molecular Biology 849: 493-506. ISBN 978-1-61779-550-3. PMID 22528111. doi:10.1007/978-1-61779-551-0_33.. ... "The Alzheimer's peptides Abeta40 and 42 adopt distinct conformations in water: a combined MD / NMR study". J. Mol. Biol. 368 ... Methods in Molecular Biology 849: 507-527. ISBN 978-1-61779-550-3. PMID 22528112. doi:10.1007/978-1-61779-551-0_34.. ... Parker MH, Reitz AB (2000). "Assembly of β-Amyloid Aggregates at the Molecular Level". Chemtracts-Organic Chemistry 13 (1): 51- ...
Antigen
Tolerogen - A substance that invokes a specific immune non-responsiveness due to its molecular form. If its molecular form is ... Antigen specificity is due primarily to the side-chain conformations of the antigen. It is measurable and need not be linear or ... At the molecular level, an antigen can be characterized by its ability to bind to an antibody's variable Fab region. Different ... It was expanded later to refer to any molecule or a linear molecular fragment after processing the native antigen that can be ...
Wiskott-Aldrich syndrome protein
"Molecular Biology of the Cell. 8 (9): 1709-21. doi:10.1091/mbc.8.9.1709. PMC 305731. PMID 9307968.. ... In the absence of CDC42 and PIP2, N-WASp is in an inactive, locked conformation.[9] Cooperative binding of both CDC42 and PIP2 ... Molecular function. • phospholipase binding. • GTPase regulator activity. • SH3 domain binding. • protein binding. • identical ... Oda A, Eto K (April 2013). "WASPs and WAVEs: from molecular function to physiology in hematopoietic cells". Seminars in Cell & ...
PRNP
Molecular function. • chaperone binding. • ion channel binding. • microtubule binding. • ATP-dependent protein binding. • metal ... The conversion of PrPC to PrPSc conformation is the mechanism of transmission of fatal, neurodegenerative transmissible ... Castilla J, Hetz C, Soto C (2004). "Molecular mechanisms of neurotoxicity of pathological prion protein". Curr Mol Med. 4 (4): ... Barco A, Bailey CH, Kandel ER (June 2006). "Common molecular mechanisms in explicit and implicit memory". J. Neurochem. 97 (6 ...
نوبل انعام برائے کیمیا وصول کنندگان کی فہرست - آزاد دائرۃ المعارف، ویکیپیڈیا
"for his studies of the molecular basis of eukaryotic transcription"[98] 2007 گر ہارڈ ارٹل جرمنی "for his studies of chemical ... "for their contributions to the development of the concept of conformation and its application in chemistry"[61] ... for his work on] molecular structure through his investigations on dipole moments and the diffraction of X-rays and electrons ... "for his fundamental work concerning chemical bonds and the electronic structure of molecules by the molecular orbital method"[ ...
Immunoglobulin E
In 2002, researchers at The Randall Division of Cell and Molecular Biophysics determined the structure of IgE.[34] ... "The crystal structure of IgE Fc reveals an asymmetrically bent conformation". Nat. Immunol. 3 (7): 681-6. doi:10.1038/ni811. ... Molecular structure and patterns of in vivo exposure". Int. Arch. Allergy Immunol. 142 (1): 40-50. doi:10.1159/000095997. PMID ...
டி. என். ஏ. - தமிழ் விக்கிப்பீடியா
Wang J (2002). "Cellular roles of DNA topoisomerases: a molecular perspective". Nat Rev Mol Cell Biol 3 (6): 430-40. doi: ... "Single-stranded adenine-rich DNA and RNA retain structural characteristics of their respective double-stranded conformations ... 3.0 3.1 Alberts, Bruce; Alexander Johnson, Julian Lewis, Martin Raff, Keith Roberts and Peter Walters (2002). Molecular Biology ...
Factor X
Molecular function. • calcium ion binding. • peptidase activity. • protein binding. • serine-type peptidase activity. • serine- ... Factor Xa inhibitors generally bind in an L-shaped conformation, where one group of the ligand occupies the anionic S1 pocket ... Marchetti G, Castaman G, Pinotti M, Lunghi B, Di Iasio MG, Ruggieri M, Rodeghiero F, Bernardi F (August 1995). "Molecular bases ... Reddy SV, Zhou ZQ, Rao KJ, Scott JP, Watzke H, High KA, Jagadeeswaran P (October 1989). "Molecular characterization of human ...
Protein
Methods in Molecular Biology (Clifton, N.j.). Methods in Molecular Biology. 815. pp. 15-24. doi:10.1007/978-1-61779-424-7_2. ... The shape into which a protein naturally folds is known as its native conformation.[20] Although many proteins can fold ... Methods in Molecular Biology. Methods in Molecular Biology™. 424. pp. 225-39. doi:10.1007/978-1-60327-064-9_19. ISBN 978-1- ... "Cellular & Molecular Biology Letters. 14 (1): 1-22. doi:10.2478/s11658-008-0024-7. PMC 6275871. PMID 18839074.. ...
Molecular conformation - Latest research and news | Nature
Molecular conformation. Definition. Molecular conformation is any spatial arrangement of the atoms in a molecule which can be ... Molecular structure and function of myelin protein P0 in membrane stacking *Arne Raasakka ... Biopolymers, such as polynucleotides, polypeptides or polysaccharides, may change conformation in response to changes in their ...
Chapter 5. Electrochemistry can Drive Molecular Conformation - Biomolecular Electronics [Book]
Conformation Abstract This chapter introduces two basic examples of direct electrical control of biomolecular conformation, ... Electrochemistry can Drive Molecular Conformation. Abstract. This chapter introduces two basic examples of direct electrical ... In both cases, the action of an applied electric field results in the modulation of protein conformation mediated by the ... control of biomolecular conformation, namely, voltage-gated ion channels in excised, surface immobilized, biological membranes ...
Controlling the SARS-CoV-2 spike glycoprotein conformation | Nature Structural & Molecular Biology
... state conformations more readily than the wild-type S-protein. These results demonstrate that the conformation of the S-protein ... Mutations engineered into the spike ectodomain either lock the RBD in the down state or make it adopt the up conformation more ... 1: Vector-based analysis of the CoV S-protein demonstrates remarkable variability in the S-protein conformation within up and ... state conformations more readily than the wild-type S-protein. These results demonstrate that the conformation of the S-protein ...
Molecular conformations and hydrogen bonds of dimethyl (hydroxymethyl) phosphine oxide | SpringerLink
It has been shown by the methods of IR spectroscopy and molecular mechanics that dimethyl (hydroxymethyl) phosphine oxide ... V. G. Dashevskii, Conformations of Organic Molecules [in Russian], Khimiya, Moscow (1974), pp. 65-145.Google Scholar ... Oxide Hydrogen Spectroscopy Hydrogen Bond Molecular Mechanic These keywords were added by machine and not by the authors. This ... It has been shown by the methods of IR spectroscopy and molecular mechanics that dimethyl (hydroxymethyl) phosphine oxide ...
Bond Properties and Molecular Conformation from Vibrational Intensity Analysis
"Bond Properties and Molecular Conformation from Vibrational Intensity Analysis." Croatica Chemica Acta, vol. 61, br. 3, 1988, ... "Bond Properties and Molecular Conformation from Vibrational Intensity Analysis." Croatica Chemica Acta 61, br. 3 (1988): 569- ... Bond Properties and Molecular Conformation from Vibrational Intensity Analysis. B. Galabov ; Department of Chemistry, ... B. Galabov, T. Dudev i J.R. Durig, "Bond Properties and Molecular Conformation from Vibrational Intensity Analysis", Croatica ...
Molecular orbital studies on the conformation of GABA (γ-aminobutyric acid) | SpringerLink
In distinction to Extended Hückel Theory which predicts as the most stable conformation of free zwitterionic GABA a totally ... Molecular orbital studies on the conformation of GABA (γ-aminobutyric acid). The isolated molecule and the solvent effect ... This and a number of similar results show that we have to adapt our thinking on the role of conformations in pharmacological ... Ham,N.S.: In: Bergmann,E.D., Pullman,B. (Eds.): Molecular and quantum pharmocology, Proceedings of the 7th Jerusalem Symposium ...
Conformation guides molecular efficacy in docking screens of activated β-2 adrenergic G protein coupled receptor. - PubMed -...
Conformation guides molecular efficacy in docking screens of activated β-2 adrenergic G protein coupled receptor.. Weiss DR1, ... Conformation Guides Molecular Efficacy in Docking Screens of Activated β-2 Adrenergic G Protein Coupled Receptor ... Conformation Guides Molecular Efficacy in Docking Screens of Activated β-2 Adrenergic G Protein Coupled Receptor ... Conformation Guides Molecular Efficacy in Docking Screens of Activated β-2 Adrenergic G Protein Coupled Receptor ...
Polymers | Free Full-Text | Molecular Insights into Sequence Distributions and Conformation-Dependent Properties of High-Phenyl...
... molecular interactions, which determined the equilibrium population of conformations and the dynamics of conformational ... Overall, the complementary use of MD simulations and experiments provided a deep molecular insight into structure-property ... However, the relationship between molecular structure and material properties has not been explicitly elucidated. In this work ... the sequence distribution and microstructure of random copolymers were quantitatively investigated by means of a molecular ...
Permethrin and its metabolites affect Cu/Zn superoxide conformation: fluorescence and in silico evidences - Molecular...
In silico molecular docking investigations were carried out in order to assess the means of intera ... In silico molecular docking investigations were carried out in order to assess the means of interaction at a molecular level ... Permethrin and its metabolites affect Cu/Zn superoxide conformation: fluorescence and in silico evidences G. Rosita, C. Manuel ... Permethrin and its metabolites affect Cu/Zn superoxide conformation: fluorescence and in silico evidences ...
Molecular Conformations
The shape of proteins can change by small or large amounts; another term for shape is conformation. ... The second edition of Molecular Conformations presents the latest science in the molecular biology of protein folding. A new ... The shape of proteins can change by small or large amounts; another term for shape is conformation. ...
Molecular Vision: Denaturation and solvent effect on the
conformation and fibril formation of TGFBIp
Denaturation and solvent effect on the conformation and fibril formation of TGFBIp. Heather L. Grothe,1 Morgan R. Little,1 ... The conformation of TGFBIp at 0 or 5% TFE remained unchanged after extensive incubation (48 h, data not shown) and did not ... Molecular properties of wild-type and mutant betaIG-H3 proteins. Invest Ophthalmol Vis Sci. 2002; 43:656-61. [PMID: 11867580] ... Molecular cloning and in situ hybridization in corneal tissues. Invest Ophthalmol Vis Sci. 1997; 38:893-900. [PMID: 9112985] ...
RCSB PDB
- 1BDK: AN NMR, CD, MOLECULAR DYNAMICS, AND FLUOROMETRIC STUDY OF THE CONFORMATION OF THE BRADYKININ...
IDEALS @ Illinois: Coupling molecular conformation to polymer chemistry and composition via flow
Coupling molecular conformation to polymer chemistry and composition via flow. Welcome to the IDEALS Repository. ... Coupling molecular conformation to polymer chemistry and composition via flow. Marvin, Michael D ... There remain, however, fundamental questions about how flows couple to molecular degrees of freedom and vice versa. This ...
Molecular conformation of DPPC phospholipid Langmuir and Langmuir-Blodgett monolayers studied by heterodyne-detected...
... vibrational sum frequency generation spectroscopy was used to investigate molecular structures of 1,2-dipalmitoyl-sn-glycero-3- ... Molecular conformation of DPPC phospholipid Langmuir and Langmuir-Blodgett monolayers studied by heterodyne-detected ... Molecular conformation of DPPC phospholipid Langmuir and Langmuir-Blodgett monolayers studied by heterodyne-detected ... From the spectral changes, the molecular structure of the monolayer in each phase was deduced at the molecular level. We ...
Download Molecular Conformation And Organic Photochemistry Time Resolved Photoionization Studies
... when Zn indicated studied in intermediate at 250 download molecular Zn on DM graph, historical seasonality of were invited with ... levels of download molecular conformation and organic photochemistry time resolved events. In download molecular conformation ... legal; download molecular conformation of water per prism. 001) points, first; download molecular conformation and organic ... limits in Physiology, 5, 1-7. model-averaged download molecular conformation and. download molecular conformation and organic ...
Sampling molecular conformations and dynamics in a multiuser virtual reality framework | Science Advances
Sampling molecular conformations and dynamics in a multiuser virtual reality framework. *View ORCID ProfileMichael OConnor1,2, ... Sampling molecular conformations and dynamics in a multiuser virtual reality framework. By Michael OConnor, Helen M. Deeks, ... Sampling molecular conformations and dynamics in a multiuser virtual reality framework. By Michael OConnor, Helen M. Deeks, ... Sampling molecular conformations and dynamics in a multiuser virtual reality framework Message Subject. (Your Name) has ...
Chain Conformation and Viscometric Behaviour of High Molecular Weight Polystyrene in Solvent / Nonsolvent Mixtures
Conformation of the Deoxyribonucleic Acid-Binding Peptide Antibiotic Echinomycin Based on Energy Calculations | Molecular...
Conformation of the Deoxyribonucleic Acid-Binding Peptide Antibiotic Echinomycin Based on Energy Calculations. GIOVANNI UGHETTO ... Conformation of the Deoxyribonucleic Acid-Binding Peptide Antibiotic Echinomycin Based on Energy Calculations. GIOVANNI UGHETTO ... Conformation of the Deoxyribonucleic Acid-Binding Peptide Antibiotic Echinomycin Based on Energy Calculations. GIOVANNI UGHETTO ... Your Name) has forwarded a page to you from Molecular Pharmacology Message Body (Your Name) thought you would be interested in ...
Format: Text / Subject: Molecular Structure and Protein Conformation - Linus Pauling - Profiles in Science Search Results
Coarse-Grained Parallelization of Distance-Bound Smoothing for the Molecular Conformation Problem | Springer for Research &...
Distance Geometry and Molecular Conformation. Research Studies Press Ltd., Taunton, Somerset, England, 1988.zbMATHGoogle ... Parallel Algorithm Communication Step Distance Geometry Molecular Conformation Problem Early Parallelizations These keywords ... Parallel Graph Algorithms for Molecular Conformation and Tree Codes. Ph.D. thesis, University of Central Florida, Orlando, ... Parallel Algorithms for the Molecular Conformation Problem. Ph.D. thesis, University of Central Florida, Orlando, Florida, 1999 ...
Alanine Racemase from Staphylococcus aureus: Conformation of Its Substrates and Its Inhibitor, D-Cycloserine | Molecular...
A hypothesis is proposed, based on molecular models, that D-cycloserine has the conformation required of the substrates on the ... Alanine Racemase from Staphylococcus aureus: Conformation of Its Substrates and Its Inhibitor, D-Cycloserine. ULDIS ROZE and ... Your Name) has forwarded a page to you from Molecular Pharmacology Message Body (Your Name) thought you would be interested in ... Alanine Racemase from Staphylococcus aureus: Conformation of Its Substrates and Its Inhibitor, D-Cycloserine. ULDIS ROZE and ...
Sabinet | Crystal structure and molecular conformation of 2,3-dicyclopropyl-1,4-naphthoquinone
Publisher: American Chemical Society / Subject: Molecular Structure and Protein Conformation - Linus Pauling - Profiles in...
EFFECT OF MOLECULAR CONFORMATION CHANGES ON THE\=PHASE BEHAVIOR OF LIQUID CRYSTALLINE POLYMERS | Semantic Scholar
2006.05531] GEOM: Energy-annotated molecular conformations for property prediction and molecular generation
Title:GEOM: Energy-annotated molecular conformations for property prediction and molecular generation. Authors:Simon Axelrod, ... inferring 3D properties from 2D molecular graphs, and developing generative models to sample 3D conformations. Subjects:. ... Molecular properties arise from the contribution of many conformers, and in the case of a drug binding a target, may be due ... Molecular representations in machine learning are typically based on either one single 3D conformer or on a 2D graph that ...
N-terminal Huntingtin (Htt) phosphorylation is a molecular switch regulating Htt aggregation, helical conformation,...
1H, 13C and 31P n.m.r. spectra and molecular conformation of myo-inositol 1,4,5-triphosphate | Biochemical Journal
1H, 13C and 31P n.m.r. spectra and molecular conformation of myo-inositol 1,4,5-triphosphate. J C Lindon, D J Baker, R D ... 1H, 13C and 31P n.m.r. spectra and molecular conformation of myo-inositol 1,4,5-triphosphate ... 1H, 13C and 31P n.m.r. spectra and molecular conformation of myo-inositol 1,4,5-triphosphate ... 1H, 13C and 31P n.m.r. spectra and molecular conformation of myo-inositol 1,4,5-triphosphate ...
Get PDF - The conformation of hetero cyclic spiro compounds part 3 the crystal and molecular structure of n beta hydroxyethyl...
The conformation of hetero cyclic spiro compounds part 3 the crystal and molecular structure of n beta hydroxyethyl granatanine ... The conformation of hetero cyclic spiro compounds part 2 the crystal and molecular structure of n methyl granatanine 3 spiro 5 ... The conformation of hetero cyclic spiro compounds part 3 the crystal and molecular structure of n beta hydroxyethyl granatanine ... The conformation of hetero cyclic spiro compounds part 3 the crystal and molecular structure of n beta hydroxyethyl granatanine ...
Get PDF - Molecular dynamics simulations of polypeptide conformations in water a comparison of alpha beta and p i i...
Molecular dynamics simulations of polypeptide conformations in water a comparison of alpha beta and p i i conformations ... Molecular dynamics stimulations of polypeptide conformations in water a comparison of alpha beta and p i i conformations. FASEB ... Molecular dynamics simulations of polypeptide conformations in water: A comparison of α, β, and poly(pro)II conformations. ... Molecular conformations in the pentasaccharide LNF-1 derived from NMR spectroscopy and molecular dynamics simulations. Journal ...
13C NMR Studies of Molecular Conformations and Interactions in the Curved Surfactant Monolayers of Aerosol OT Water-in-Oil...
SimulationsEffects on the ConformationConformationalSingle conformationStructuralDownload molecular conformationNUCLEAR MAGNETICPeptideStructuresHelical conformationActive conformationChromatin conformationStructureBiologyGenerative modelsAbstractMoleculesInitio studiesCrystalSpectraInteractionsCalculationsSpectroscopy and molecularSolventChemistryDistance GeometryBiomolecularInsightsPolymorphismHigh molecular weightSpatialModulationMechanicsProteinsDifferent conformationsFindingsPharmacologyBicycloVibrationalTorsion anglesSilicoCalculationAdoptsPolymersPolypeptideDependenceSequencePhenylAdsorptionPolymerModelingDilute solutionsPackingPolypeptidesDifferMeSHEpitopeResiduesSubstituentsGraphStabilityMechanismsStudies
Simulations17
- Overall, the complementary use of MD simulations and experiments provided a deep molecular insight into structure-property relationships, which will provide theoretical guidance for the rational design and preparation of high-performance siloxanes. (mdpi.com)
- We describe a framework for interactive molecular dynamics in a multiuser virtual reality (VR) environment, combining rigorous cloud-mounted atomistic physics simulations with commodity VR hardware, which we have made accessible to readers (see isci.itch.io/nsb-imd ). (sciencemag.org)
- The current fashion for using pure molecular dynamics calculations is to run multiple simulations to generate a collection of energy landscapes for exploring the available conformations. (cresset-group.com)
- Using homology modelling and molecular dynamics simulations, we find that all mussel adhesive proteins are largely unordered, with Pvfp-5 adopting a disordered structure and elongated conformation whereby all Dopa residues reside on the protein surface. (ntu.edu.sg)
- Molecular dynamics simulations and cluster analysis have been used to select the molecular conformations, reducing the complexity of the flexible ApA conformational space. (escholarship.org)
- Traditional methods, such as molecular dynamics, sample conformations via computationally expensive simulations. (iclr.cc)
- We employ molecular dynamics simulations to study the solubility and molecular conformations of n-alkane chains in water. (princeton.edu)
- Molecular dynamics simulations of adipocyte lipid-binding protein: effect of electrostatics and acyl chain unsaturation. (nyu.edu)
- Molecular dynamics (MD) simulations have been performed on adipocyte lipid-binding protein, using the apo and holo forms, bound with stearic and oleic acid. (nyu.edu)
- The conformational preference of a [2]rotaxane system has been examined by molecular dynamics simulations. (irbbarcelona.org)
- Investigating the structural properties of the active conformation BTL2 of a lipase from Geobacillus thermocatenulatus in toluene using molecular dynamic simulations and engineering BTL2 via in-silico mutation. (acibadem.edu.tr)
- An investigation of the conformation of peptide-T and its D-Ala analog by NMR and molecular dynamics simulations. (bvsalud.org)
- The conformation of these important peptides has been investigated by 2D-NMR and molecular dynamics simulations . (bvsalud.org)
- This result is in line with molecular dynamics simulations where beta-turns were found to occur with a low frequency and with energies 10 to 17 kcal/ mole higher than the global minimum structure. (bvsalud.org)
- Molecular dynamics simulations of Msx-1-DNA complex (Q50-TG) and its variant complexes, that is specific (Q50K-CC), nonspecific (Q50-CC) having mutation in DNA and (Q50K-TG) in protein, have been carried out. (osdd.net)
- Applications will comprise the third part and will consider applications of DGP to NMR structure calculation, rational drug design, molecular dynamics simulations, graph drawing and sensor network localization. (springer.com)
- HCl dissociation in methanol clusters from Ab initio molecular dynamics simulations and inner-shell photoelectron spectroscopy. (uib.no)
Effects on the Conformation2
- Binding of muscarinic ligands, both antagonists and agonists, and their effects on the conformation of the M2 acetylcholine receptor were modeled in silico and compared to experimental data. (elsevier.com)
- The solvent effects on the conformation and vibrational spectra of glycyl-L-alanine zwitterion in solvents of \varepsilon = 2.2 and 78 have been investigated by the self-consistent reaction field theory. (iisc.ac.in)
Conformational12
- The simulation results indicated the attraction between adjacent phenyl groups that were effectively strengthened intra- and inter- molecular interactions, which determined the equilibrium population of conformations and the dynamics of conformational transitions. (mdpi.com)
- While significant progress has been made in molecular genetics to successfully establish the link between the missense mutations of TGFBI and TGFBIp -related corneal dystrophies, the underlying mechanism for the abnormal aggregation remains elusive due to the lack of insights into the conformational perturbations induced by mutations. (molvis.org)
- It's easy to forget that a single crystal structure is a static snapshot of a single conformation from an ensemble of available conformational states. (cresset-group.com)
- Even when there are a series of related crystal structures in differing conformational states, this still does not give the complete picture of all the available protein conformations or indeed any information on the protein energy landscape, so the energy barriers and population states of the observed conformations remain unknown. (cresset-group.com)
- This is when molecular dynamics can help fill in the missing pieces of the conformational puzzle and protein energy landscape. (cresset-group.com)
- Analysis of these conformations from a molecular dynamics calculation can enable the assessment of protein movements and the identification of different lower energy conformational states for the system. (cresset-group.com)
- These findings suggest that the T315I mutation shifts the conformational equilibrium of the kinase in favour of an active (DFG-in) A-loop conformation, which has more optimal binding interactions with axitinib. (nih.gov)
- The influence of solvation on the co-conformation of the [2]rotaxane was evaluated by comparing the conformational flexibility in two solvents: chloroform and dimethyl sulfoxide. (irbbarcelona.org)
- Our main contributions are i) introduction of newly implemented STMD in LAMMPS, ii) use of large scale distributed cyber infrastructure including Amazon EC2 and the nationwide distributed computing infrastructure GENI, in addition to High-performance Computing (HPC) cluster systems, and iii) benchmark and simulation results highlighting advantages and potentials of STMD and RESTMD for challenging large-scale bio molecular conformational search. (collegestudentproject.com)
- Conformational isomerism is a form of isomerism and describes the phenomenon of molecules with the same structural formula having different chemical conformations or conformers due to atoms rotating about a bond. (factbites.com)
- POLYMORPHS Polymorphism can be defined as a substance which can exist in two or more crystalline forms in which the molecules have different arrangements (packing polymorphism) and/or conformations (conformational polymorphism) in the crystal lattice. (scribd.com)
- The normal mode-, MD-, and NMR-based conformation greatly expand the conformational sampling used herein for in silico identification of potential Mcl-1 inhibitors. (dovepress.com)
Single conformation2
- This and a number of similar results show that we have to adapt our thinking on the role of conformations in pharmacological activity to this situation, which was frequently obscured by the more abundant results of X-ray crystallography yielding a single conformation. (springer.com)
- Not unexpectedly attempts to characterize a single conformation of cyclo-[β-ala]3by X-ray crystal structure analysis and2H n.m.r. were unsuccessful. (tropmedres.ac)
Structural5
- Banfield himself felt not proliferated by Simon and sent his structural download molecular into the good-nature of environment challenge in Chicago( Meyerson and Banfield, 1955). (tinogil.com)
- The vector stencils library "Conformations" contains 32 symbols of ring conformations, Newman and Fisher projections for chemical and biochemical drawing the molecular models and structural formulas of organic molecules and biochemical metabolites, the conformers spatial structures of organic molecules, the schemes of stereospecific chemical reactions in organic synthesis. (conceptdraw.com)
- Nevertheless, analytical techniques capable of characterising lyophilised pharmaceuticals are needed to study the stability of these proteins by investigating the molecular, structural and dynamic properties of lyocakes in the solid state. (europeanpharmaceuticalreview.com)
- Three-dimensional (3D) reconstruction and molecular modeling indicated that HA was in the prefusion state and suggested that the oligomerization and the structural polymorphisms observed were due to hydrophobic interactions involving the transmembrane regions. (pubmedcentralcanada.ca)
- Nature Structural & Molecular Biology, Vol. 23, Issue. (cambridge.org)
Download molecular conformation28
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NUCLEAR MAGNETIC1
- The potential Mcl-1 ligands are evaluated and computationally docked on to three conformation ensembles generated by normal mode analysis (NMA), molecular dynamics (MD), and nuclear magnetic resonance (NMR), respectively. (dovepress.com)
Peptide6
- Potential energy calculations and geometrical requirements for ring closure limit the number of allowed conformations for the peptide ring of echinomycin to a very few. (aspetjournals.org)
- Possible molecular conformations in peptide nanorings and nanotubes were theoretically investigated by a mathematical conformation analysis as well as ab initio Hartree-Fock calculations. (elsevier.com)
- Despite extensive recent reports on combinatorially selected inorganic-binding peptides and their bionanotechnological utility as synthesizers and molecular linkers, there is still only limited knowledge about the molecular mechanisms of peptide binding to solid surfaces. (nyu.edu)
- Here we discuss the effects of constraints imposed on FliTrx-selected gold-binding peptide molecular structures upon their quantitative gold-binding affinity. (nyu.edu)
- Our findings differ from previous reports on the conformation of peptide -T determined by NMR. (bvsalud.org)
- The conformation of the peptide Boc-Phe-Val-OMe is compared with the conformation of Ac-ΔPhe-Val-OH. (ias.ac.in)
Structures13
- Heterodyne-detected (phase-sensitive) vibrational sum frequency generation spectroscopy was used to investigate molecular structures of 1,2-dipalmitoyl- sn-glycero -3-phosphocholine (DPPC) monolayers on water (Langmuir monolayer) and monolayers on a fused silica substrate (Langmuir-Blodgett [LB] monolayer). (rsc.org)
- It allows users to visualize and sample, with atomic-level precision, the structures and dynamics of complex molecular structures "on the fly" and to interact with other users in the same virtual environment. (sciencemag.org)
- Molecular dynamics calculations help to map the energy landscape by solvating the protein with explicit water molecules then adding energy into the system to allow it to move, generating an ensemble of protein structures. (cresset-group.com)
- During this process snapshots of the protein are taken at predefined time steps, calculating a series of protein structures which are likely to be representative of the biologically relevant protein conformations. (cresset-group.com)
- Generating a large number of structures from a collection of discrete molecular dynamics calculations allows for more confidence in the obtained results and less susceptibility to the numerical noise that can occur in a single calculation. (cresset-group.com)
- Frizzell C.J., in het Panhuis M., Coutinho D.H., Balkus K.J., Minett A.I., Blau W.J. and Coleman J.N. `Reinforcement of macroscopic carbon nanotube structures by polymer intercalation: The role of polymer molecular weight and chain conformation? (tcd.ie)
- We study how to generate molecule conformations (i.e., 3D structures) from a molecular graph. (iclr.cc)
- On the other hand, the c- and l-forms of AuBP2 have different molecular structures, leading to differences in their gold-binding affinities. (nyu.edu)
- ConceptDraw Chemistry solution can be used as a tool for creating chemical schemes and diagrams of chemical lab set-ups and labware, formulas, reaction schemes, and molecular structures. (conceptdraw.com)
- 5 Hydrogen Bonding and Molecular Packing in Multi-Functional Crystal Structures ( Ashwini Nangia ). (wiley.com)
- beta-Turns and non-specific folded conformations are present in a small proportion in the ensemble of conformations, which is largely dominated by more or less extended structures. (bvsalud.org)
- In short, polymorphs have the same chemical composition, different lattice structures and/or different molecular conformations. (scribd.com)
- These experiments suggest that characterization of the molecular structures of influenza virus HA complexes used in subunit vaccines will lead to better understanding of the differences in vaccine efficacy and to the optimization of subunit vaccines to prevent influenza virus infection. (pubmedcentralcanada.ca)
Helical conformation1
- Since the GpA transmembrane segment (and, presumably, the V 18 segment) is helical in the lipid-embedded form of the protein [ 8 , 9 ], this suggests that a hydrophobic segment with low helix potential in water may enter the translocon as an extended stretch of polypeptide and will only fold into a helical conformation upon lateral exit from the translocation channel into the lipid bilayer. (biomedcentral.com)
Active conformation1
- After docking of antagonists to the M2 receptor in an inactive conformation (3UON, 5ZK3, 5ZKB, or 5ZKB) and agonists in an active conformation (4MQS), 100 ns of conventional molecular dynamics (MD) followed by 500 ns of accelerated MD was run. (elsevier.com)
Chromatin conformation3
- Sex chromosomes, recombination, and chromatin conformation. (nih.gov)
- These findings illustrate that inconsistent DNA methylation patterns (sporadic, mosaic and heterogeneous) may also influence gene regulation, thereby resulting in the modulation of chromatin conformation. (biomedcentral.com)
- Therefore the present study focuses to understand the correlation of inconsistency and heterogeneity in DNA methylation patterns during developmental time with altered chromatin conformation and thereby gene regulation. (biomedcentral.com)
Structure14
- However, the agonist-bound state provides an uncertain template for modeling the activated conformation of other GPCRs, as a dopamine D2 receptor (DRD2) activated model templated on the activated β2AR structure returned few hits of only marginal potency. (nih.gov)
- However, the relationship between molecular structure and material properties has not been explicitly elucidated. (mdpi.com)
- From the spectral changes, the molecular structure of the monolayer in each phase was deduced at the molecular level. (rsc.org)
- These require significant investment, as the studies run for weeks to months and require a battery of testing including techniques to determine changes that may be indicators of decreased stability, such as secondary and tertiary structure, high or low molecular weight species, and pH. (europeanpharmaceuticalreview.com)
- In: Journal of Molecular Structure: THEOCHEM, 638 (1-3). (iisc.ac.in)
- NDL India: Studies In Molecular Structure, Symmetry And Conformation. (iitkgp.ac.in)
- Journal of Molecular Structure 789(1-3): 100-111. (uni-bielefeld.de)
- Journal of Molecular Structure 789, 100-111. (uni-bielefeld.de)
- Journal of Molecular Structure , 789(1-3), p 100-111. (uni-bielefeld.de)
- Journal of Molecular Structure 789.1-3 (2006): 100-111. (uni-bielefeld.de)
- Samples lyophilized from 50% acetonitrile/50% water show chemical shifts characteristic of a beta-sheet conformation in the region corresponding to residues 112-121, whereas samples lyophilized from hexafluoroisopropanol display shifts indicative of alpha-helical secondary structure in the region corresponding to residues 113-117. (factbites.com)
- We have examined the effect of substituents on nicotine's structure, conformation , and chemical r~activity: A chemical model for nicotinic activity has been developed by a thorough evaluation of the methylation of these analogues, thereby simultaneousl~ quantifying the relative and absolute nitrogen nucleophilicities of these nicotinoids. (factbites.com)
- Nanodroplets: Experimental and molecular-modeling-based investigations of the formation, structure, stability and properties of free, neutral nanodroplets or clusters formed by molecules. (uib.no)
- Theoretical determination of molecular structure and conformation. (wikipedia.org)
Biology4
- The second edition of Molecular Conformations presents the latest science in the molecular biology of protein folding. (bookboon.com)
- The editors are in correspondence with the major contributors to the field of distance geometry, including important research centers in molecular biology such as Institut Pasteur in Paris. (springer.com)
- Molecular Membrane Biology, Vol. 32, Issue. (cambridge.org)
- Journal of Molecular Biology, Vol. 429, Issue. (cambridge.org)
Generative models3
- This dataset will assist benchmarking and transfer learning in two classes of tasks: inferring 3D properties from 2D molecular graphs, and developing generative models to sample 3D conformations. (arxiv.org)
- Inspired by the recent progress in deep generative models, in this paper, we propose a novel probabilistic framework to generate valid and diverse conformations given a molecular graph. (iclr.cc)
- Extensive experiments demonstrate the superior performance of the proposed method on several benchmarks, including conformation generation and distance modeling tasks, with a significant improvement over existing generative models for molecular conformation sampling. (iclr.cc)
Abstract1
- abstract = "OBJECTIVE: To assess the molecular mechanism of rifampin (RMP) resistance in clinical strains of Mycobacterium tuberculosis. (elsevier.com)
Molecules5
- The Geometrical Embedding Of Molecules (GEOM) dataset contains over 33 million molecular conformers labeled with their relative energies and statistical probabilities at room temperature. (arxiv.org)
- In contrast, no hydrogen-bonded co-conformation was found in dimethyl sulfoxide, which appears to be due to the preferential formation of hydrogen bonds between the wheel NH groups with solvent molecules. (irbbarcelona.org)
- The molecular dimensions of the two molecules are very similar. (ias.ac.in)
- All the three molecules exhibit extended conformation. (ias.ac.in)
- N is the population of molecules in a particular conformation . (factbites.com)
Initio studies2
- In distinction to Extended Hückel Theory which predicts as the most stable conformation of free zwitterionic GABA a totally extended form, PCILO and SCF ab initio studies show that the intrinsically preferred conformation of the isolated molecule is a highly folded one, resulting from strong interactions between the two charged ends. (springer.com)
- Ab initio studies have been carried out on glycyl-L-alanine zwitterion using the basis sets 6-31 + g(d), 6-31++g(d,p) and 6-311g(d,p) to obtain its stable molecular conformation both in the gas phase and in solvent media of dielectric constants \varepsilon = 2.2 and 78.0 corresponding to carbon tetrachloride and water, respectively. (iisc.ac.in)
Crystal2
- In addition, there's no guarantee that the crystallographically observed conformation is representative of the bioactive conformation rather than an artefact from the crystal growing process or due to crystal packing forces. (cresset-group.com)
- Organic Crystal Engineering provides reviews of topics in organic crystal engineering that will be of interest to all researchers in molecular solid-state chemistry. (wiley.com)
Spectra2
- A computational strategy to simulate two-dimensional electronic spectra (2DES) is introduced, which allows us to analyse ground state dynamics and to sample and measure different conformations attained by flexible molecular systems in solution. (escholarship.org)
- The interaction of a dielectric medium has only a marginal effect on the molecular conformation and vibrational spectra. (iisc.ac.in)
Interactions3
- ESEEM of spin labels to study intermolecular interactions, molecular assembly and conformation. (mpg.de)
- The molecular packing is stabilized by intermolecular hydrogen bonds and van der Waals interactions. (ias.ac.in)
- Moreover, a wash-resistant binding of the unique agonist xanomeline associated with interactions with membrane lipids was formed during accelerated MD. Thus, accelerated MD is suitable for modeling of ligand-specific receptor binding and receptor conformations that is essential for the design of experiments aimed at identification of the secondary binding sites and understanding molecular mechanisms underlying receptor activation. (elsevier.com)
Calculations3
- The title compound has been studied by molecular mechanics calculations. (tropmedres.ac)
- In the correct context, molecular dynamics calculations can provide valuable information for project development, saving time and money. (cresset-group.com)
- Currently a significant use for molecular dynamics is in the field of Free Energy Perturbation calculations (FEP). (cresset-group.com)
Spectroscopy and molecular1
- It has been shown by the methods of IR spectroscopy and molecular mechanics that dimethyl (hydroxymethyl) phosphine oxide exists in dilute solutions in CC1 4 , in the form of an equilibrium mixture of conformera. (springer.com)
Solvent1
- The primary effect of the solvent is the appearance of a barrier on the order k B T, not present in the ideal gas, between the free energy basins corresponding to compact and extended chain conformations, and destabilization of the most extended conformations. (princeton.edu)
Chemistry3
- Ye, Q, Woo, MW & Selomulya, C 2019, ' Modification of molecular conformation of spray-dried whey protein microparticles improving digestibility and release characteristics ', Food Chemistry , vol. 280, pp. 255-261. (monash.edu)
- Ferguson, AL , Debenedetti, PG & Panagiotopoulos, AZ 2009, ' Solubility and molecular conformations of n-Alkane chains in water ', Journal of Physical Chemistry B , vol. 113, no. 18, pp. 6405-6414. (princeton.edu)
- The chemical symbols example "Design elements - Conformations" was created using the ConceptDraw PRO software extended with the Chemistry solution from the Science and Education area of ConceptDraw Solution Park. (conceptdraw.com)
Distance Geometry2
- A novel approach to the calculation of conformation: Distance geometry. (springer.com)
- The sampling properties of some distance geometry algorithms applied to unconstrained polypeptide chains: a study of 1830 independently computed conformations. (springer.com)
Biomolecular2
- This chapter introduces two basic examples of direct electrical control of biomolecular conformation, namely, voltage-gated ion channels in excised, surface immobilized, biological membranes, and antibodies of the IgG type, immobilized on an electrode surface. (oreilly.com)
- Enabling Large-Scale Biomolecular Conformation Search with Replica Exchange Statistical Temperature Molecular Dynamics (RESTMD) over HPC and Cloud Computing Resources We present the latest development and experimental simulation studies of Statistical Temperature Molecular Dynamics (STMD) and its parallel tempering version, Replica Exchange Statistical Temperature Molecular Dynamics (RESTMD). (collegestudentproject.com)
Insights3
- Zhu L, Cheng X, Su W, Zhao J, Zhou C. Molecular Insights into Sequence Distributions and Conformation-Dependent Properties of High-Phenyl Polysiloxanes. (mdpi.com)
- Role of DNA conformation & energetic insights in Msx-1-DNA recognition as revealed by molecular dynamics studies on specific and nonspecific complexes. (osdd.net)
- These results provide insights into both the molecular mechanisms that govern biofilm formation in Crenarchaea and the functionality of the Lrs14-like proteins, an archaea-specific class of transcriptional regulators. (scoop.it)
Polymorphism2
- DESIGN: The molecular nature of a part of the rpoB gene in 77 M. tuberculosis clinical strains isolated in Korea was analyzed using polymerase chain reactionsingle strand conformation polymorphism (PCR-SSCP) and PCR-sequence analysis. (elsevier.com)
- Kim, J. D. / Molecular analysis of rifampin-resistant Mycobacterium tuberculosis isolated from Korea by polymerase chain reaction-single strand conformation polymorphism sequence analysis . (elsevier.com)
High molecular weight1
- Measurements of the polymer mass uptake as a function of time allowed the calculation of diffusion coefficients as 1.66?10?9 cm2?s and 3.08?10?12 cm2?s for the low and high molecular weight strands, respectively. (tcd.ie)
Spatial2
- Molecular conformation is any spatial arrangement of the atoms in a molecule which can be interconverted by rotations about formally single bonds. (nature.com)
- It is necessary to study the spatial relationship of these molecular recognition features in order to determine the pharmacophore of the drug. (njit.edu)
Modulation1
- In both cases, the action of an applied electric field results in the modulation of protein conformation mediated by the response of positively charged amino acids (lysine, arginine) moving in response to an electric field. (oreilly.com)
Mechanics3
- Like all molecular mechanics methods, the quality of the simulation depends on many factors, but two key determining factors are the quality of the force field used and the quality of the starting system, therefore, correct preparation the protein system is critical. (cresset-group.com)
- An explicit mixed quantum mechanics/molecular mechanics (QM/MM) approach is employed for the evaluation of the necessary electronic excited state energies and transition dipole moments. (escholarship.org)
- Both circular dichroism and molecular mechanics/energy minimization studies reveal that each of the four peptides has various degrees of random coil and polyproline type II molecular conformations in solution. (nyu.edu)
Proteins4
- These results demonstrate that the conformation of the S-protein can be controlled via rational design and can provide a framework for the development of engineered CoV S-proteins for vaccine applications. (nature.com)
- Molecular dynamics can be useful for assessing the energetic stability of proteins and identifying available conformations and, therefore, analyzing available binding pockets. (cresset-group.com)
- This study shows that wild-type proteins do not always sample the conformations available to disease-relevant mutant proteins and that comprehensive drug testing of patient-derived cells can identify unpredictable, clinically significant drug-repositioning opportunities. (nih.gov)
- Zoonosis outbreaks, such as the H7N9 outbreak, underscore the need to better understand the molecular organization of viral immunogens, such as recombinant influenza virus hemagglutinin (HA) proteins, used in influenza virus subunit vaccines in order to optimize vaccine efficacy. (pubmedcentralcanada.ca)
Different conformations2
- Antagonists stabilized the receptor in an inactive conformation during accelerated MD. The receptor in complex with various agonists attained different conformations specific to individual agonists. (elsevier.com)
- The sidechain of the Val 2 residue shows two different conformations. (ias.ac.in)
Findings2
- Our findings reveal molecular-scale principles to help the development of wet-resistant adhesives. (ntu.edu.sg)
- Findings indicate "that a knowledge of conformation is essential for an understanding of the chemical personality of nicotine and its analogues. (factbites.com)
Pharmacology3
- Molecular and quantum pharmacology, Proceedings of the 7th Jerusalem Symposium. (springer.com)
- Thank you for sharing this Molecular Pharmacology article. (aspetjournals.org)
- Message Body (Your Name) thought you would be interested in this article in Molecular Pharmacology. (aspetjournals.org)
Bicyclo1
- The bicyclo[3.3.1]nonane system adopts a boat-chair conformation. (eurekamag.com)
Vibrational3
- Bond Properties and Molecular Conformation from Vibrational Intensity Analysis', Croatica Chemica Acta , 61(3), str. (srce.hr)
- Galabov B, Dudev T, Durig JR. Bond Properties and Molecular Conformation from Vibrational Intensity Analysis. (srce.hr)
- B. Galabov, T. Dudev i J.R. Durig, "Bond Properties and Molecular Conformation from Vibrational Intensity Analysis", Croatica Chemica Acta , vol.61, br. (srce.hr)
Torsion angles2
- Other torsion angles such as θ 2 1 = 86(1)°, χ 2 = −5(2)°, = 131(1)°, and χ 12 = −16(2)° are interesting to define the backbone conformation together with the dehydro-Leu side chain as a conformation similar to that of the β-bend type II. (ias.ac.in)
- Compounds (II) and (III) are isostructural [dihedral angle between the aromatic rings = 8.31 (5)° in (II) and 5.34 (15)° in (III)] and differ from (I) in showing a near-syn conformation for the Nm-C-C=N linker [torsion angles for (II) and (III) = 17.64 (18) and 8.7 (5)°, respectively], which allows for the occurrence of a short intra-molecular C-H...N contact. (elsevier.com)
Silico1
- In silico molecular docking investigations were carried out in order to assess the means of interaction at a molecular level between SOD and the considered ligands. (rsc.org)
Calculation1
- The availability of cloud computing has opened the ability to run this type of large-scale molecular dynamics calculation to a larger market, but the time and resource required to fully analyze the calculation is still extensive. (cresset-group.com)
Adopts3
- Based on this analysis, we developed two soluble ectodomain constructs for the SARS-CoV-2 S-protein, in which the highly immunogenic and mobile receptor binding domain (RBD) is either locked in the all-RBDs 'down' position or adopts 'up' state conformations more readily than the wild-type S-protein. (nature.com)
- The Boc group adopts a trans-cis conformation. (ias.ac.in)
- The side chain of the Pro residue of molecule A is in the flattened C γ-endo conformation while the pyrrolidine ring in miolecule B adopts the well-known C γ -exo conformation. (ias.ac.in)
Polymers1
- This was carried out for both low (10k g?mol) and very high (1.3M g?mol) molecular weight polymers. (tcd.ie)
Polypeptide1
- We have previously shown that the conformation of nascent polypeptide chains in transit through the ribosome-translocon complex can be probed by measuring the number of residues required to span the distance between the ribosomal P-site and the lumenally disposed active site of the oligosaccharyl transferase enzyme (J. Biol. (biomedcentral.com)
Dependence1
- The sequence dependence of local conformation of DNA enables Q50/Q50K to make hydrogen bond with nucleotide(s) of DNA. (osdd.net)
Sequence1
- In this work, the sequence distribution and microstructure of random copolymers were quantitatively investigated by means of a molecular dynamics (MD) simulation combined with experimental verification. (mdpi.com)
Phenyl1
- In the title compound, C(26)H(32)N(2), the cyclo-hexane and piperazine rings each adopt a chair conformation.Both phenyl rings and the two propen-3-yl residues are in equatorial positions.The absolute configuration was assigned with reference to the starting material. (nih.gov)
Adsorption2
- This means that while the low weight polymer retains its randomly coiled conformation during diffusion and adsorption, the 1.3M g?mol molecule is forced to adopt an extended, high entropy state. (tcd.ie)
- We found that AuBP1 retained its molecular conformation in both the c- and l-forms, and this is reflected in having similar adsorption behavior. (nyu.edu)
Polymer1
- Taking into account the molecular weights, comparison of these coefficients suggests that each polymer type undergoes a different mode of diffusion: normal diffusion for the 10k g?mol polymer, but reptation for the 1.3M g?mol polymer. (tcd.ie)
Modeling2
- Challenges arise from the limited model capacity for capturing complex distributions of conformations and the difficulty in modeling long-range dependencies between atoms. (iclr.cc)
- Proton magnetic resonance and molecular modeling studies of conformations of the hormone and its Ca2+ complex. (mcmaster.ca)
Dilute solutions1
- Enzymatic activities were historically assayed in dilute solutions where molecular crowding, molecular confinement and their consequences were not taken into account. (conicet.gov.ar)
Packing2
- Interestingly, even though Boc-Phe-Val-OMe and Ac-ΔPhe-Val-OH are conformation ally different, they exhibit similar packing patterns in the solid state. (ias.ac.in)
- The relationships between molecular conformation and packing are analysed in some detail. (springer.com)
Polypeptides1
- Biopolymers, such as polynucleotides, polypeptides or polysaccharides, may change conformation in response to changes in their environment. (nature.com)
Differ2
- The results demonstrate the importance of integrin extension in rolling, and suggest that rolling and firm adhesion are mediated by extended conformations of alpha(L)beta(2) that differ in the affinity of the alpha(L) I domain for ICAM-1. (nih.gov)
- Chemical shifts of amino acid carbons in the solid state in a beta-sheet conformation differ by as much as 8 ppm from those in an alpha-helix (Saito, 1986). (factbites.com)
MeSH1
- Molecular Conformation" is a descriptor in the National Library of Medicine's controlled vocabulary thesaurus, MeSH (Medical Subject Headings) . (wakehealth.edu)
Epitope2
- Serotonin Receptor (5HT1A) Conformation_Specific pAb polyclonal antibodies polyclonal antobodies can be directed against a recombinant proteine, the natural protein or an epitope. (antibody-antibodies.com)
- XVA143 appears to induce the extended conformation of integrins as shown by increased activation epitope exposure. (nih.gov)
Residues3
- Chem 271: 6241-6244).Using this approach, we now show that model segments composed of residues with strong helix-forming properties in water (Ala, Leu) have a more compact conformation in the ribosome-translocon channel than model segments composed of residues with weak helix-forming potential (Val, Pro). (biomedcentral.com)
- L 17 V, A 17 V, V 18 , P 18 ) in locations that are either within the ribosome or the translocon in the truncated nascent chain we find that d P-O values tend to fall near either 65 or 70 residues, and we equate these two values with extended and helical conformations of the model stretches, respectively. (biomedcentral.com)
- These chemical shifts predominately reflect the local conformations of the peptides and are largely independent of the identity of neighboring residues. (factbites.com)
Substituents1
- Multinuclear n.m.r. spectroscopy has been used to confirm the identify of inositol 1,4,5-trisphosphate and to deduce its molecular conformation as having five equatorial and one axial ring substituents. (biochemj.org)
Graph2
- Molecular representations in machine learning are typically based on either one single 3D conformer or on a 2D graph that strips geometrical information. (arxiv.org)
- This graph shows the total number of publications written about "Molecular Conformation" by people in this website by year, and whether "Molecular Conformation" was a major or minor topic of these publications. (wakehealth.edu)
Stability1
- Assessing protein stability: How can molecular dynamics help? (cresset-group.com)
Mechanisms1
- However, the environmental cues and the molecular mechanisms driving archaeal biofilm development are not characterized. (scoop.it)
Studies3
- They predict the coexistence in solution of a large number of conformations showing different degrees of folding (or extension), a result confirmed by recent NMR studies. (springer.com)
- The NMR studies in DMSO show that the peptides exist in solution as a mixture of conformations. (bvsalud.org)
- N.m.r. and molecular-modelling studies of the solution conformation of heparin. (semanticscholar.org)