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XModeScore: a novel method for accurate protonation/tautomer-state determination using quantum-mechanically driven macromolecular X-ray crystallographic refinement

Gaining an understanding of the protein–ligand complex structure along with the proper protonation and explicit solvent effects can be important in obtaining meaningful results in structure-guided drug discovery and structure-based drug discovery. Unfortunately, protonation and tautomerism are diffi...

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Detalles Bibliográficos
Autores principales: Borbulevych, Oleg, Martin, Roger I., Tickle, Ian J., Westerhoff, Lance M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2016
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4822566/
https://www.ncbi.nlm.nih.gov/pubmed/27050137
http://dx.doi.org/10.1107/S2059798316002837