Automation of absolute protein-ligand binding free energy calculations for docking refinement and compound evaluation

Abstract Absolute binding free energy calculations with explicit solvent molecular simulations can provide estimates of protein-ligand affinities, and thus reduce the time and costs needed to find new drug candidates. However, these calculations can be complex to implement and perform. Here, we intr...

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Autores principales: Germano Heinzelmann, Michael K. Gilson
Formato: article
Lenguaje:EN
Publicado: Nature Portfolio 2021
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Acceso en línea:https://doaj.org/article/a364c3436369474ba4dc7d8ed0d515fb
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