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A quantum mechanical polarizable force field for biomolecular interactions
We introduce a quantum mechanical polarizable force field (QMPFF) fitted solely to QM data at the MP2/aTZ(-hp) level. Atomic charge density is modeled by point-charge nuclei and floating exponentially shaped electron clouds. The functional form of interaction energy parallels quantum mechanics by in...
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| Main Authors: | , , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
National Academy of Sciences
2005
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC1142387/ https://ncbi.nlm.nih.gov/pubmed/15911753 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.0502962102 |
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