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...

Descripción completa

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

Internet

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

Ejemplares similares