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Removing systematic errors in interionic potentials of mean force computed in molecular simulations using reaction-field-based electrostatics
The performance of reaction-field methods to treat electrostatic interactions is tested in simulations of ions solvated in water. The potential of mean force between sodium chloride pair of ions and between side chains of lysine and aspartate are computed using umbrella sampling and molecular dynami...
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| Autor principal: | |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American Institute of Physics
2009
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| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2671211/ https://ncbi.nlm.nih.gov/pubmed/19292522 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.3081138 |
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