Full metadata record
DC Field | Value | Language |
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dc.contributor.author | Cong, Xiaojing | - |
dc.contributor.author | Golebiowski, Jerome | - |
dc.contributor.author | Fiorucci, Sebastien | - |
dc.date.accessioned | 2018-09-17T12:52:42Z | - |
dc.date.available | 2018-09-17T12:52:42Z | - |
dc.date.created | 2018-09-10 | - |
dc.date.issued | 2018-08 | - |
dc.identifier.citation | Journal of Chemical Theory and Computation, v.14, no.8, pp.4467 - 4473 | - |
dc.identifier.issn | 1549-9618 | - |
dc.identifier.uri | http://hdl.handle.net/20.500.11750/9297 | - |
dc.description.abstract | A replica-exchange protocol remarkably enhances the sampling of the activation dynamics of the neurotensin receptor type 1, a G protein-coupled receptor (GPCR) and important drug target. Our work highlights the dynamic communication between conformational changes of the agonist and the G protein-binding site, via contraction-oscillation of the orthosteric pocket. It also gives insights into the mechanism by which certain mutations diminish or stimulate activation. The replica-exchange protocol effectively enhances barrier crossing where standard brute-force molecular dynamics simulations fail. It is readily applicable to other GPCRs and represents a promising approach for virtual ligand screening, using the typical features of receptor activation as a benchmark. © 2018 American Chemical Society. | - |
dc.language | English | - |
dc.publisher | American Chemical Society | - |
dc.title | Activation Dynamics of the Neurotensin G Protein-Coupled Receptor 1 | - |
dc.type | Article | - |
dc.identifier.doi | 10.1021/acs.jctc.8b00216 | - |
dc.identifier.wosid | 000442186100046 | - |
dc.identifier.scopusid | 2-s2.0-85049628214 | - |
dc.type.local | Article(Overseas) | - |
dc.type.rims | ART | - |
dc.description.journalClass | 1 | - |
dc.citation.publicationname | Journal of Chemical Theory and Computation | - |
dc.contributor.nonIdAuthor | Cong, Xiaojing | - |
dc.contributor.nonIdAuthor | Golebiowski, Jerome | - |
dc.contributor.nonIdAuthor | Fiorucci, Sebastien | - |
dc.identifier.citationVolume | 14 | - |
dc.identifier.citationNumber | 8 | - |
dc.identifier.citationStartPage | 4467 | - |
dc.identifier.citationEndPage | 4473 | - |
dc.identifier.citationTitle | Journal of Chemical Theory and Computation | - |
dc.type.journalArticle | Article | - |
dc.description.isOpenAccess | N | - |
dc.subject.keywordPlus | MU-OPIOID RECEPTOR | - |
dc.subject.keywordPlus | CONFORMATIONAL ENSEMBLE | - |
dc.subject.keywordPlus | ODORANT RECEPTORS | - |
dc.subject.keywordPlus | FORCE-FIELD | - |
dc.subject.keywordPlus | AGONIST | - |
dc.subject.keywordPlus | IDENTIFICATION | - |
dc.subject.keywordPlus | MECHANISM | - |
dc.contributor.affiliatedAuthor | Cong, Xiaojing | - |
dc.contributor.affiliatedAuthor | Golebiowski, Jerome | - |
dc.contributor.affiliatedAuthor | Fiorucci, Sebastien | - |
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