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FAST MOLECULAR SOLVATION ENERGETICS AND FORCE COMPUTATION

The total free energy of a molecule includes the classical molecular mechanical energy (which is understood as the free energy in vacuum) and the solvation energy which is caused by the change of the environment of the molecule (solute) from vacuum to solvent. The solvation energy is important to th...

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Detalhes bibliográficos
Main Authors: BAJAJ, CHANDRAJIT, ZHAO, WENQI
Formato: Artigo
Idioma:Inglês
Publicado em: 2010
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC2830669/
https://ncbi.nlm.nih.gov/pubmed/20200598
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1137/090746173
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