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Comparison of Receptor–Ligand Restraint Schemes for Alchemical Absolute Binding Free Energy Calculations

[Image: see text] Alchemical absolute binding free energy calculations are of increasing interest in drug discovery. These calculations require restraints between the receptor and ligand to restrict their relative positions and, optionally, orientations. Boresch restraints are commonly used, but the...

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Detalles Bibliográficos
Autores principales:	Clark, Finlay, Robb, Graeme, Cole, Daniel J., Michel, Julien
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2023
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10308817/ https://www.ncbi.nlm.nih.gov/pubmed/37285579 http://dx.doi.org/10.1021/acs.jctc.3c00139

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