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Optimization of Protein–Ligand Electrostatic Interactions Using an Alchemical Free-Energy Method

[Image: see text] We present an explicit solvent alchemical free-energy method for optimizing the partial charges of a ligand to maximize the binding affinity with a receptor. This methodology can be applied to known ligand–protein complexes to determine an optimized set of ligand partial atomic cha...

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Detalles Bibliográficos
Autores principales:	Wade, Alexander D., Huggins, David J.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2019
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7007198/ https://www.ncbi.nlm.nih.gov/pubmed/31584802 http://dx.doi.org/10.1021/acs.jctc.9b00976

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