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Nonpolar Solvation Free Energy from Proximal Distribution Functions
[Image: see text] Using precomputed near neighbor or proximal distribution functions (pDFs) that approximate solvent density about atoms in a chemically bonded context one can estimate the solvation structures around complex solutes and the corresponding solute–solvent energetics. In this contributi...
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| Veröffentlicht in: | J Phys Chem B |
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| Hauptverfasser: | , , |
| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
2017
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| Schlagworte: | |
| Online Zugang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5398929/ https://ncbi.nlm.nih.gov/pubmed/27992228 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpcb.6b09528 |
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