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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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Dades bibliogràfiques
Publicat a:J Chem Phys
Autors principals: Ito, Shingo, Cui, Qiang
Format: Artigo
Idioma:Inglês
Publicat: AIP Publishing LLC 2020
Matèries:
Accés en línia: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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