Calculations of Absolute Solvation Free Energies with Transformato—Application to the FreeSolv Database Using the CGenFF Force Field

[Image: see text] We recently introduced transformato, an open-source Python package for the automated setup of large-scale calculations of relative solvation and binding free energy differences. Here, we extend the capabilities of transformato to the calculation of absolute solvation free energy di...

Descripción completa

Detalles Bibliográficos
Autores principales: Karwounopoulos, Johannes, Kaupang, Åsmund, Wieder, Marcus, Boresch, Stefan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10500982/
https://www.ncbi.nlm.nih.gov/pubmed/37616333
http://dx.doi.org/10.1021/acs.jctc.3c00691

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10500982/
https://www.ncbi.nlm.nih.gov/pubmed/37616333
http://dx.doi.org/10.1021/acs.jctc.3c00691

Ejemplares similares