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dc.contributor.authorKrzemińska, Agnieszka
dc.contributor.authorŚwiderek, Katarzyna
dc.contributor.authorPaneth, Piotr
dc.date.accessioned2017-06-21T11:50:10Z
dc.date.available2017-06-21T11:50:10Z
dc.date.issued2016
dc.identifier.issn1463-9076
dc.identifier.issn1463-9084
dc.identifier.urihttp://hdl.handle.net/10234/168071
dc.description.abstractUnderstanding 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.sponsorShipThis 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.extent8 p.ca_CA
dc.format.mimetypeapplication/pdfca_CA
dc.language.isoengca_CA
dc.publisherRoyal Society of Chemistryca_CA
dc.relation.isPartOfPhys. Chem. Chem. Phys., 2016, 18, 310ca_CA
dc.rightsThis journal is © the Owner Societies 2016. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.ca_CA
dc.rightsAtribución 4.0 Internacional*
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/*
dc.titleTheoretical studies of energetics and binding isotope effects of binding a triazole-based inhibitor to HIV-1 reverse transcriptaseca_CA
dc.typeinfo:eu-repo/semantics/articleca_CA
dc.identifier.doihttp://dx.doi.org/10.1039/c5cp06050h
dc.rights.accessRightsinfo:eu-repo/semantics/openAccessca_CA
dc.relation.publisherVersionhttp://pubs.rsc.org/en/content/articlelanding/2016/cp/c5cp06050h#!divAbstractca_CA


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This journal is © the Owner Societies 2016. 
This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Except where otherwise noted, this item's license is described as This journal is © the Owner Societies 2016. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.