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Connecting Free Energy Surfaces in Implicit and Explicit Solvent: an Efficient Method to Compute Conformational and Solvation Free Energies

The ability to accurately model solvent effects on free energy surfaces is important for understanding many biophysical processes including protein folding and misfolding, allosteric transitions and protein-ligand binding. Although all-atom simulations in explicit solvent can provide an accurate mod...

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Detalhes bibliográficos
Publicado no:J Chem Theory Comput
Main Authors: Deng, Nanjie, Zhang, Bin W., Levy, Ronald M.
Formato: Artigo
Idioma:Inglês
Publicado em: 2015
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC4521639/
https://ncbi.nlm.nih.gov/pubmed/26236174
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.5b00264
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