Accuracy and Precision of Alchemical Relative Free Energy Predictions with and without Replica‐Exchange

A systematic and statistically robust protocol is applied for the evaluation of free energy calculations with and without replica‐exchange. The protocol is based on ensemble averaging to generate accurate assessments of the uncertainties in the predictions. Comparison is made between FEP+ and TIES—f...

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Detalles Bibliográficos
Autores principales: Wan, Shunzhou, Tresadern, Gary, Pérez‐Benito, Laura, van Vlijmen, Herman, Coveney, Peter V.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2019
Materias:
Full Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8427472/
https://www.ncbi.nlm.nih.gov/pubmed/34527855
http://dx.doi.org/10.1002/adts.201900195

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8427472/
https://www.ncbi.nlm.nih.gov/pubmed/34527855
http://dx.doi.org/10.1002/adts.201900195

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