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Automated Site Preparation in Physics-Based Rescoring of Receptor Ligand Complexes

Hydrogen atoms are not typically observable in xray crystal structures but inferring their locations is often important in structure-based drug design. In addition, protonation states of the protein can change in response to ligand binding, as can the orientations of OH groups, a subtle form of “ind...

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Detalhes bibliográficos
Main Authors: Rapp, Chaya S., Schonbrun, Cheryl, Jacobson, Matthew P., Kalyanaraman, Chakrapani, Huang, Niu
Formato: Artigo
Idioma:Inglês
Publicado em: 2009
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC2744578/
https://ncbi.nlm.nih.gov/pubmed/19382204
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/prot.22415
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