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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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Bibliografische gegevens
Hoofdauteurs: Kim, Meekyum Olivia, Nichols, Sara E., Wang, Yi, McCammon, J. Andrew
Formaat: Artigo
Taal:Inglês
Gepubliceerd in: Springer Netherlands 2013
Onderwerpen:
Online toegang: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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