Theoretical studies of energetics and binding isotope effects of binding a triazole-based inhibitor to HIV-1 reverse transcriptase

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comunitat-uji-handle2:10234/7013

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Metadades

Títol
Theoretical studies of energetics and binding isotope effects of binding a triazole-based inhibitor to HIV-1 reverse transcriptase
Autoria
 Krzemińska, Agnieszka;
 Świderek, KatarzynaOrcidScopusResearcherID;
 Paneth, Piotr
Data de publicació
2016
Editor
Royal Society of Chemistry
URI
http://hdl.handle.net/10234/168071
DOI
http://dx.doi.org/10.1039/c5cp06050h
ISSN
1463-9076; 1463-9084
Tipus de document
info:eu-repo/semantics/article
Versió de l'editorial
http://pubs.rsc.org/en/content/articlelanding/2016/cp/c5cp06050h#!divAbstract
Versió
info:eu-repo/semantics/publishedVersion
Resum
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 ... [+]
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. [-]
Publicat a
Phys. Chem. Chem. Phys., 2016, 18, 310
Drets d'accés
info:eu-repo/semantics/openAccess
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This journal is © the Owner Societies 2016. This article is licensed under a Creative Commons Attribution 4.0 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 4.0 Unported Licence.