RestraintMaker: a graph-based approach to select distance restraints in free-energy calculations with dual topology

The calculation of relative binding free energies (RBFE) involves the choice of the end-state/system representation, of a sampling approach, and of a free-energy estimator. System representations are usually termed “single topology” or “dual topology”. As the terminology is often used ambiguously in...

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Detalles Bibliográficos
Autores principales: Ries, Benjamin, Rieder, Salomé, Rhiner, Clemens, Hünenberger, Philippe H., Riniker, Sereina
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8994745/
https://www.ncbi.nlm.nih.gov/pubmed/35314898
http://dx.doi.org/10.1007/s10822-022-00445-6

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8994745/
https://www.ncbi.nlm.nih.gov/pubmed/35314898
http://dx.doi.org/10.1007/s10822-022-00445-6

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