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1.14*CM1A-LBCC: Localized Bond Charge Corrected CM1A Charges for Condensed-Phase Simulations
The quality of the 1.14*CM1A and 1.20*CM5 charge models was evaluated for calculations of free energies of hydration. For a set of 426 neutral molecules, 1.14*CM1A and 1.20*CM5 yield MADs of 1.26 and 1.20 kcal/mol, respectively. The 1.14*CM1A charges, which can be readily obtained for large systems,...
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| Publié dans: | J Phys Chem B |
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| Auteurs principaux: | , , , |
| Format: | Artigo |
| Langue: | Inglês |
| Publié: |
2017
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| Sujets: | |
| Accès en ligne: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5813481/ https://ncbi.nlm.nih.gov/pubmed/28224794 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpcb.7b00272 |
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