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Optimizing the Calculation of Free Energy Differences in Nonequilibrium Work SQM/MM Switching Simulations

[Image: see text] A key step during indirect alchemical free energy simulations using quantum mechanical/molecular mechanical (QM/MM) hybrid potential energy functions is the calculation of the free energy difference ΔA(low→high) between the low level (e.g., pure MM) and the high level of theory (QM...

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Detalles Bibliográficos
Autores principales:	Schöller, Andreas, Kearns, Fiona, Woodcock, H. Lee, Boresch, Stefan
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2022
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9036525/ https://www.ncbi.nlm.nih.gov/pubmed/35404610 http://dx.doi.org/10.1021/acs.jpcb.2c00696

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