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Machine Learning and Enhanced Sampling Simulations for Computing the Potential of Mean Force and Standard Binding Free Energy

[Image: see text] Computational capabilities are rapidly increasing, primarily because of the availability of GPU-based architectures. This creates unprecedented simulative possibilities for the systematic and robust computation of thermodynamic observables, including the free energy of a drug bindi...

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Detalles Bibliográficos
Autores principales:	Bertazzo, Martina, Gobbo, Dorothea, Decherchi, Sergio, Cavalli, Andrea
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2021
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8389529/ https://www.ncbi.nlm.nih.gov/pubmed/34260233 http://dx.doi.org/10.1021/acs.jctc.1c00177

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