Theoretical studies of energetics and binding isotope effects of binding a triazole-based inhibitor to HIV-1 reverse transcriptase
comunitat-uji-handle:10234/9
comunitat-uji-handle2:10234/7013
comunitat-uji-handle3:10234/8638
comunitat-uji-handle4:
INVESTIGACIONMetadatos
Título
Theoretical studies of energetics and binding isotope effects of binding a triazole-based inhibitor to HIV-1 reverse transcriptaseFecha de publicación
2016Editor
Royal Society of ChemistryISSN
1463-9076; 1463-9084Tipo de documento
info:eu-repo/semantics/articleVersión de la editorial
http://pubs.rsc.org/en/content/articlelanding/2016/cp/c5cp06050h#!divAbstractVersión
info:eu-repo/semantics/publishedVersionResumen
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. [-]
Publicado en
Phys. Chem. Chem. Phys., 2016, 18, 310Derechos de acceso
info:eu-repo/semantics/openAccess
Aparece en las colecciones
- QFA_Articles [813]
El ítem tiene asociados los siguientes ficheros de licencia: