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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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Autors principals: Kim, Meekyum Olivia, Nichols, Sara E., Wang, Yi, McCammon, J. Andrew
Format: Artigo
Idioma:Inglês
Publicat: Springer Netherlands 2013
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Accés en línia: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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