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Water properties from first principles: Simulations by a general-purpose quantum mechanical polarizable force field
We have recently introduced a quantum mechanical polarizable force field (QMPFF) fitted solely to high-level quantum mechanical data for simulations of biomolecular systems. Here, we present an improved form of the force field, QMPFF2, and apply it to simulations of liquid water. The results of the...
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| Main Authors: | , , , , , , , |
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| Formáid: | Artigo |
| Teanga: | Inglês |
| Foilsithe: |
National Academy of Sciences
2006
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| Ábhair: | |
| Rochtain Ar Líne: | https://ncbi.nlm.nih.gov/pmc/articles/PMC1466545/ https://ncbi.nlm.nih.gov/pubmed/16723394 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.0602982103 |
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