An investigation of the conformation of peptide-T and its D-Ala analog by NMR and molecular dynamics simulations.

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dc.contributor.authorOjha, R Pen_US
dc.contributor.authorSaran, Aen_US
dc.contributor.authorKamath, Sen_US
dc.contributor.authorCoutinho, Een_US
dc.date.accessioned1998-06-06en_US
dc.date.accessioned2009-05-27T09:15:02Z
dc.date.available1998-06-06en_US
dc.date.available2009-05-27T09:15:02Z
dc.date.issued1998-06-06en_US
dc.description.abstractPeptide-T (ASTTTNYT) and its D-Ala analog (D-ASTTTNYT-NH2) have been designed to block the adsorption of HIV to CD4 receptors on T-cell lymphocytes, thus inhibiting viral infectivity. The conformation of these important peptides has been investigated by 2D-NMR and molecular dynamics simulations. The NMR studies in DMSO show that the peptides exist in solution as a mixture of conformations. 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. 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. Our findings differ from previous reports on the conformation of peptide-T determined by NMR.en_US
dc.description.affiliationPhysics Department, Gorakhpur University.en_US
dc.identifier.citationOjha RP, Saran A, Kamath S, Coutinho E. An investigation of the conformation of peptide-T and its D-Ala analog by NMR and molecular dynamics simulations. Indian Journal of Biochemistry & Biophysics. 1998 Jun; 35(3): 133-41en_US
dc.identifier.urihttps://imsear.searo.who.int/handle/123456789/26929
dc.language.isoengen_US
dc.source.urihttps://https://www.niscair.res.in/ScienceCommunication/ResearchJournals/rejour/ijbb/ijbb0.aspen_US
dc.subject.meshAntiviral Agents --chemistryen_US
dc.subject.meshHIV --drug effectsen_US
dc.subject.meshMagnetic Resonance Spectroscopyen_US
dc.subject.meshModels, Molecularen_US
dc.subject.meshMolecular Conformationen_US
dc.subject.meshPeptide T --chemistryen_US
dc.subject.meshProtein Structure, Secondaryen_US
dc.subject.meshT-Lymphocytes --virologyen_US
dc.titleAn investigation of the conformation of peptide-T and its D-Ala analog by NMR and molecular dynamics simulations.en_US
dc.typeJournal Articleen_US
dc.typeResearch Support, Non-U.S. Gov'ten_US
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