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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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| 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/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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