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Incorporation of a QM/MM Buffer Zone in the Variational Double Self-Consistent Field Method
The explicit polarization (X-Pol) potential is an electronic-structure-based polarization force field, designed for molecular dynamics simulations and modeling of biopolymers. In this approach, molecular polarization and charge transfer effects are explicitly treated by a combined quantum mechanical...
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| Main Authors: | , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2008
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2725410/ https://ncbi.nlm.nih.gov/pubmed/18937511 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp804512f |
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