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Effects of histidine protonation and rotameric states on virtual screening of M. tuberculosis RmlC

While it is well established that protonation and tautomeric states of ligands can significantly affect the results of virtual screening, such effects of ionizable residues of protein receptors are less well understood. In this study, we focus on histidine protonation and rotameric states and their...

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Detalhes bibliográficos
Main Authors: Kim, Meekyum Olivia, Nichols, Sara E., Wang, Yi, McCammon, J. Andrew
Formato: Artigo
Idioma:Inglês
Publicado em: Springer Netherlands 2013
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Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC3639364/
https://ncbi.nlm.nih.gov/pubmed/23579613
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-013-9643-9
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