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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...

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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

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