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Evaluation of CM5 Charges for Nonaqueous Condensed-Phase Modeling
Partial atomic charges for neutral molecules from quantum mechanical calculations are typically scaled for use in molecular modeling of liquid-phase systems. Optimal scale factors of 1.14 for CM1A and 1.27 for CM5 charges were previously determined for minimizing errors in free energies of hydration...
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| Опубликовано в: : | J Chem Theory Comput |
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| Главные авторы: | , , , |
| Формат: | Artigo |
| Язык: | Inglês |
| Опубликовано: |
2015
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| Предметы: | |
| Online-ссылка: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4857764/ https://ncbi.nlm.nih.gov/pubmed/26575922 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.5b00414 |
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