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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...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical Society
2019
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| 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 |