Multiscale Free Energy Simulations: An Efficient Method for Connecting Classical MD Simulations to QM or QM/MM Free Energies Using Non-Boltzmann Bennett Reweighting Schemes

[Image: see text] The reliability of free energy simulations (FES) is limited by two factors: (a) the need for correct sampling and (b) the accuracy of the computational method employed. Classical methods (e.g., force fields) are typically used for FES and present a myriad of challenges, with parame...

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Detalles Bibliográficos
Autores principales: König, Gerhard, Hudson, Phillip S., Boresch, Stefan, Woodcock, H. Lee
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2014
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3985817/
https://www.ncbi.nlm.nih.gov/pubmed/24803863
http://dx.doi.org/10.1021/ct401118k

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3985817/
https://www.ncbi.nlm.nih.gov/pubmed/24803863
http://dx.doi.org/10.1021/ct401118k

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