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Examining the Assumptions Underlying Continuum-Solvent Models

Continuum-solvent models (CSMs) have successfully predicted many quantities, including the solvation-free energies (ΔG) of small molecules, but they have not consistently succeeded at reproducing experimental binding free energies (ΔΔG), especially for protein–protein complexes. Several CSMs break Δ...

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Detalhes bibliográficos
Publicado no:J Chem Theory Comput
Main Authors: Harris, Robert C., Pettitt, B. Montgomery
Formato: Artigo
Idioma:Inglês
Publicado em: 2015
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC5340276/
https://ncbi.nlm.nih.gov/pubmed/26574250
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.5b00684
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