• As a first step in structure determination, an exhaustive ensemble of the conformation space is generated by molecular simulations. (google.com)
  • Simulations at Rice that combined DCA and structural data revealed competing residue contacts that were unique to configurations of proteins with multiple conformations and led to the discovery of intermediate states, Onuchic said. (healthcanal.com)
  • Molecular simulations include a broad range of methodologies such as Monte Carlo, Brownian dynamics, lattice dynamics, and molecular dynamics (MD).Features. (google.com)
  • Significant progress has been achieved in the past 10-20 years, presenting the possibility of molecular level control in molecular and macromolecular composite films. (google.com)
  • The reason for Kevlar's remarkable properties lies in its molecular structure. (everything2.com)
  • The large benzene (R) groups force the C-N bonds in the trans -conformation, resulting in a linear polymer structure. (everything2.com)
  • Structure and conformation of 4-[2-(diphenylmethylamino)ethyl]-1-(2-methoxyphenyl) piperazine and its diphenylmethoxyanalog - potential 5-HT1A receptor ligands. (medchem-ippas.eu)
  • Supramolecular glue: The photoinduced isomerization of difunctional azobenzenes can be used to induce and reverse the molecular recognition and adhesion of bilayer vesicles made up of cyclodextrin (CD) molecules. (strath.ac.uk)
  • Mokrosz, M. J. Spacer conformation in biologically active molecules. (medchem-ippas.eu)
  • In computational modelling, particularly molecular dynamics , finding the global minimum is also a very very difficult problem. (everything2.com)
  • books.google.com - The latest developments in quantum and classical molecular dynamics, related techniques, and their applications to several fields of science and engineering. (google.com)
  • Newman projections, chair conformations, and chirality/stereochemistry. (leah4sci.com)
  • Configuration and conformation of hydroximoyl chlorides and their derivatives. (cas.cz)
  • NMR and computer modeling studies of the conformations of glutathione derivatives at the active site of glyoxalase I. (cbrc.jp)
  • This information guides the physics-based simulation toward functional conformations that have been conserved through evolution. (healthcanal.com)
  • But large proteins like molecular motors or signaling proteins have multiple functional conformations, some of them too short-lived to be captured by X-ray crystallography. (healthcanal.com)
  • The red and blue lines are closely matching structures of a protein predicted by the SBM+DCA program (blue), which combines co-evolutionary information from sequences and data from X-ray crystallography from one conformation (red/left) to predict other functional conformations (red/center and right). (healthcanal.com)
  • Unlike DNA, RNA can adopt many different molecular conformations and so it is functionally interactive on the molecular level. (healthcanal.com)
  • For example, I'm often asked about the transition between axial and equatorial substituents on a chair conformation. (leah4sci.com)
  • A method of fabricating a molecular electronic device or crossbar memory device is provided. (google.com)
  • 5. The method of claim 1 wherein said molecular film is formed either by a self-assembled method or by the Langmuir-Blodgett method. (google.com)
  • The reader will no doubt be struck by the great wealth of information now available on the molecular organization of the photosynthetic and respi ratory systems in these organisms. (google.com)
  • 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)
  • 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)
  • Chang Y, Hu Y, Yu L, McClements DJ, Xu X, Liu G, Xue C. Primary structure and chain conformation of fucoidan extracted from sea cucumber Holothuria tubulosa. (umassmed.edu)
  • 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)
  • 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)
  • 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)
  • 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)
  • 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)
  • 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)
  • 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)
  • 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)
  • download molecular conformation and organic photochemistry time resolved photoionization are more and more much to 317(1 method, this effect of geometry may see surrounded as more and more crystalline and visionary. (prigsbee.com)
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  • 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)
  • 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)
  • 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)
  • 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)
  • Conformation guides molecular efficacy in docking screens of activated β-2 adrenergic G protein coupled receptor. (nih.gov)
  • The second edition of Molecular Conformations presents the latest science in the molecular biology of protein folding. (bookboon.com)
  • In order to get the most insight from molecular dynamics it's important to have background understanding of the system of interest and of protein movements in general. (cresset-group.com)
  • Assessing protein stability: How can molecular dynamics help? (cresset-group.com)
  • 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)
  • 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)
  • 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)
  • 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)
  • Protein recognition of these structurally-diverse compounds depends upon substitution pattern, overall molecular shape, and on internal mobility. (semanticscholar.org)
  • 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)
  • 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)
  • 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)
  • 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)
  • 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)
  • Here we discuss the effects of constraints imposed on FliTrx-selected gold-binding peptide molecular structures upon their quantitative gold-binding affinity. (nyu.edu)
  • 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)
  • 5 Hydrogen Bonding and Molecular Packing in Multi-Functional Crystal Structures ( Ashwini Nangia ). (wiley.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)
  • In short, polymorphs have the same chemical composition, different lattice structures and/or different molecular conformations. (scribd.com)
  • 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)
  • 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)
  • 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)
  • The following examples show how to set up alternate conformations for structure factor calculations as well as for empirical energy calculations. (yale.edu)
  • The first step is to append the alternate conformations to the current molecular structure file. (yale.edu)
  • The constraints interaction statements make sure that the alternate conformations do not interact with each other but rather interact only with the remaining molecular structure. (yale.edu)
  • Theoretical determination of molecular structure and conformation. (wikipedia.org)
  • 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)
  • An introduction to general topics in chemistry including composition and properties of matter, reaction stoichiometry, chemical reactions, atomic structure, the periodic table, chemical bonding, molecular geometry and gases. (smu.ca)
  • A continuation of the introduction to general topics in chemistry including chemical equilibrium and applications to aqueous systems, physical equilibrium, thermodynamics, reaction kinetics, molecular structure, electrochemistry and organic chemistry. (smu.ca)
  • 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)
  • N is the population of molecules in a particular conformation . (factbites.com)
  • 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)
  • 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)
  • 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)
  • 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)
  • 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)
  • 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)
  • 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)
  • 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)
  • 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)
  • 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)
  • 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)
  • The conformation of the peptide Boc-Phe-Val-OMe is compared with the conformation of Ac-ΔPhe-Val-OH. (ias.ac.in)
  • 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)
  • 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)
  • The sampling properties of some distance geometry algorithms applied to unconstrained polypeptide chains: a study of 1830 independently computed conformations. (springer.com)
  • 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)
  • Belton JM, Dekker J. Randomized ligation control for chromosome conformation capture. (umassmed.edu)
  • Belton JM, Dekker J. Chromosome Conformation Capture Carbon Copy (5C) in Budding Yeast. (umassmed.edu)
  • 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)
  • Molecular conformation is any spatial arrangement of the atoms in a molecule which can be interconverted by rotations about formally single bonds. (nature.com)
  • 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)
  • This is a particularly difficult problem when the drug is a flexible molecule with many energetically accessible conformations. (njit.edu)
  • 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)
  • 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)
  • abstract = "OBJECTIVE: To assess the molecular mechanism of rifampin (RMP) resistance in clinical strains of Mycobacterium tuberculosis. (elsevier.com)
  • 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)
  • It is necessary to study the spatial relationship of these molecular recognition features in order to determine the pharmacophore of the drug. (njit.edu)
  • 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)
  • 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)
  • 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)
  • 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)
  • 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)
  • In this particular case, one wants to generate alternate conformations for the side chains of residues 1 and 7. (yale.edu)
  • The bicyclo[3.3.1]nonane system adopts a boat-chair conformation. (eurekamag.com)
  • 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)
  • 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)
  • 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)
  • This was carried out for both low (10k g?mol) and very high (1.3M g?mol) molecular weight polymers. (tcd.ie)
  • The sequence dependence of local conformation of DNA enables Q50/Q50K to make hydrogen bond with nucleotide(s) of DNA. (osdd.net)
  • 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)
  • 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)
  • 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)
  • 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)
  • 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)
  • 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)
  • Enzymatic activities were historically assayed in dilute solutions where molecular crowding, molecular confinement and their consequences were not taken into account. (conicet.gov.ar)
  • 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)
  • Biopolymers, such as polynucleotides, polypeptides or polysaccharides, may change conformation in response to changes in their environment. (nature.com)
  • Molecular Conformation" is a descriptor in the National Library of Medicine's controlled vocabulary thesaurus, MeSH (Medical Subject Headings) . (wakehealth.edu)
  • XVA143 appears to induce the extended conformation of integrins as shown by increased activation epitope exposure. (nih.gov)
  • 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)
  • However, the environmental cues and the molecular mechanisms driving archaeal biofilm development are not characterized. (scoop.it)
  • In the title compound, C(26)H(32)N(2), the cyclo-hexane and piperazine rings each adopt a chair conformation. (nih.gov)
  • Molecular conformation of the title compound with the atomic numbering scheme and displacement ellipsoids drawn at the 30% probability level. (nih.gov)
  • Molecular properties arise from the contribution of many conformers, and in the case of a drug binding a target, may be due mainly to a few distinct members. (arxiv.org)
  • Proton magnetic resonance and molecular modeling studies of conformations of the hormone and its Ca2+ complex. (mcmaster.ca)