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Theoretical studies of energetics and binding isotope effects of binding a triazole-based inhibitor to HIV-1 reverse transcriptase
dc.contributor.author | Krzemińska, Agnieszka | |
dc.contributor.author | Świderek, Katarzyna | |
dc.contributor.author | Paneth, Piotr | |
dc.date.accessioned | 2017-06-21T11:50:10Z | |
dc.date.available | 2017-06-21T11:50:10Z | |
dc.date.issued | 2016 | |
dc.identifier.issn | 1463-9076 | |
dc.identifier.issn | 1463-9084 | |
dc.identifier.uri | http://hdl.handle.net/10234/168071 | |
dc.description.abstract | Understanding of protein-ligand interactions is crucial for rational drug design. Binding isotope effects, BIEs, can provide intimate details of specific interactions between individual atoms of an inhibitor and the binding pocket. We have applied multi-scale QM/MM simulations to evaluate binding energetics of a novel triazole-based non-nucleoside inhibitor of HIV-1 reverse transcriptase and to calculate associated BIEs. The binding sites can be distinguished based on the 18O-BIE. | ca_CA |
dc.description.sponsorShip | This work has been supported by the grants 2011/02/A ST4/00246 (Maestro) from the Polish National Research Center (NCN) and 0478/IP3/2015/73 (Iuventus Plus) from the Polish Ministry of Science and Higher Education. | ca_CA |
dc.format.extent | 8 p. | ca_CA |
dc.format.mimetype | application/pdf | ca_CA |
dc.language.iso | eng | ca_CA |
dc.publisher | Royal Society of Chemistry | ca_CA |
dc.relation.isPartOf | Phys. Chem. Chem. Phys., 2016, 18, 310 | ca_CA |
dc.rights | This journal is © the Owner Societies 2016. This article is licensed under a Creative Commons Attribution 4.0 Unported Licence. | ca_CA |
dc.rights | Atribución 4.0 Internacional | * |
dc.rights.uri | http://creativecommons.org/licenses/by-sa/4.0/ | * |
dc.title | Theoretical studies of energetics and binding isotope effects of binding a triazole-based inhibitor to HIV-1 reverse transcriptase | ca_CA |
dc.type | info:eu-repo/semantics/article | ca_CA |
dc.identifier.doi | http://dx.doi.org/10.1039/c5cp06050h | |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | ca_CA |
dc.relation.publisherVersion | http://pubs.rsc.org/en/content/articlelanding/2016/cp/c5cp06050h#!divAbstract | ca_CA |
dc.type.version | info:eu-repo/semantics/publishedVersion | ca_CA |
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