• 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)
  • Molecular conformation is any spatial arrangement of the atoms in a molecule which can be interconverted by rotations about formally single bonds. (nature.com)
  • 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)
  • 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)
  • Experimental techniques are able to estimate distances between pairs of atoms of a given molecule, and the problem becomes the one of identifying the three-dimensional conformation of the molecule, i.e. the positions of all its atoms. (wikipedia.org)
  • 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)
  • Crystallographic and NMR analyses of Lys11-linked diubiquitin reveal that Lys11-linked chains adopt compact conformations in which Ile44 is solvent exposed. (nature.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)
  • 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)
  • 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)
  • 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)
  • 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)
  • These new conformations, complemented by molecular dynamics simulation results, directly confirm the predicted domain motions presumed to facilitate the processive degradative process. (mpg.de)
  • A hypothesis is proposed, based on molecular models, that D-cycloserine has the conformation required of the substrates on the enzyme surface. (aspetjournals.org)
  • 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)
  • abstract = "OBJECTIVE: To assess the molecular mechanism of rifampin (RMP) resistance in clinical strains of Mycobacterium tuberculosis. (elsevier.com)
  • 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)
  • It is necessary to study the spatial relationship of these molecular recognition features in order to determine the pharmacophore of the drug. (njit.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)
  • The relation of crystal modulus with its molecular conformation and mechanical properties is discussed. (thefreelibrary.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)
  • 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)
  • 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)
  • 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)
  • Detect Single Nucleotide Sequence Changes with Mx4000 Molecular Beacon,,,Allelic Discrimination Kits ( Allelic discrim. (bio-medicine.org)
  • Stratagenes Mx4000 molecular beacon allelic discrimination kits include the following components: a mixture of two allele-specific molecular beacons with an exact sequence match to each of the two target sequence variants, three genotype-specific DNA controls corresponding to the homozygotes and the heterozygote of the two sequence variants, target-specific PCR primers, and an optimized PCR buffer. (bio-medicine.org)
  • By using two different molecular beacons in each PCR reaction, three possible allelic combinations (genotypes) of two sequence variants can be distinguished simultaneously by the type of fluorescence detected: TET fluorescence indicates homozygosity for the wild-type allele, FAM fluorescence indicates homozygosity for the mutant allele, and both TET and FAM fluorescence together indicates heterozygosity ( Figure 2 ). (bio-medicine.org)
  • The computed molecular model successfully reproduces the folding ratios determined by NMR, indicating that MD simulation may be straightforwardly used as a screening tool in β-hairpin design. (gu.se)
  • Recently, advances in the field of computational protein design (CPD) have shown that molecular simulation can help to predict sequences with new and improved functions. (caltech.edu)
  • Experimental data accumulated to date made it possible to establish a relationship between the [E.sub.values of these polymers and their molecular conformation and mechanical properties (5). (thefreelibrary.com)
  • For instance, polymers having a fully extended planer zigzag conformation such as polyethylene (PE) and polyvinyl alcohol (PVA) exhibit high [E.sub. values (PE: 235 GPa, PVA: 250 GPa). (thefreelibrary.com)
  • In these polymers, the deformation modes of a molecular chain are both bond stretching and bond angle bending which have high force constants. (thefreelibrary.com)
  • In contrast, polymers with helical or contracted conformation such as isotactic polypropylene (PP) and polyoxymethyelne (POM) possess relatively lower [E.sub.(PP: 42 GPa, and POM: 54 GPa). (thefreelibrary.com)
  • In this field, the main interest is on proteins, because discovering their three-dimensional conformation allows us to get clues about the function they are able to perform. (wikipedia.org)
  • 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)