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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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| Veröffentlicht in: | J Chem Theory Comput |
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| Hauptverfasser: | , , |
| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
2015
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| Schlagworte: | |
| Online Zugang: | 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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