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Multi-level free energy simulation with a staged transformation approach
Combining multiple levels of theory in free energy simulations to balance computational accuracy and efficiency is a promising approach for studying processes in the condensed phase. While the basic idea has been proposed and explored for quite some time, it remains challenging to achieve convergenc...
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| Publicado en: | J Chem Phys |
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| Main Authors: | , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado: |
AIP Publishing LLC
2020
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| Assuntos: | |
| Acceso en liña: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7386948/ https://ncbi.nlm.nih.gov/pubmed/32752685 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/5.0012494 |
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