A carregar...
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,...
Na minha lista:
| Publicado no: | J Phys Chem B |
|---|---|
| Main Authors: | , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2017
|
| Assuntos: | |
| Acesso em linha: | 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 |
| Tags: |
Adicionar Tag
Sem tags, seja o primeiro a adicionar uma tag!
|