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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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| Publicat a: | J Chem Theory Comput |
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| Autors principals: | , , , |
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
2015
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| Matèries: | |
| Accés en línia: | 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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