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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...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Springer Netherlands
2013
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3639364/ https://www.ncbi.nlm.nih.gov/pubmed/23579613 http://dx.doi.org/10.1007/s10822-013-9643-9 |