Alchemical free energy simulations without speed limits. A generic framework to calculate free energy differences independent of the underlying molecular dynamics program

We describe the theory of the so‐called common‐core/serial‐atom‐insertion (CC/SAI) approach to compute alchemical free energy differences and its practical implementation in a Python package called Transformato. CC/SAI is not tied to a specific biomolecular simulation program and does not rely on sp...

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Detalles Bibliográficos
Autores principales: Wieder, Marcus, Fleck, Markus, Braunsfeld, Benedict, Boresch, Stefan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley & Sons, Inc. 2022
Materias:
Research Articles
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9323469/
https://www.ncbi.nlm.nih.gov/pubmed/35485139
http://dx.doi.org/10.1002/jcc.26877

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9323469/
https://www.ncbi.nlm.nih.gov/pubmed/35485139
http://dx.doi.org/10.1002/jcc.26877

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