Enhanced Monte Carlo Sampling through Replica Exchange with Solute Tempering

[Image: see text] With a view to improving the consistency of free energy perturbation calculations in Monte Carlo simulations of protein–ligand complexes, we have implemented the replica exchange with solute tempering (REST) method in the MCPRO software. By augmenting the standard REST approach wit...

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Detalles Bibliográficos
Autores principales: Cole, Daniel J., Tirado-Rives, Julian, Jorgensen, William L.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2014
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3985685/
https://www.ncbi.nlm.nih.gov/pubmed/24803853
http://dx.doi.org/10.1021/ct400989x

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3985685/
https://www.ncbi.nlm.nih.gov/pubmed/24803853
http://dx.doi.org/10.1021/ct400989x

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