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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...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| 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 |