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A pseudobond parametrization for improved electrostatics in quantum mechanical∕molecular mechanical simulations of enzymes
The pseudobond method is used in quantum mechanical∕molecular mechanical (QM∕MM) simulations in which a covalent bond connects the quantum mechanical and classical subsystems. In this method, the molecular mechanical boundary atom is replaced by a special quantum mechanical atom with one free valenc...
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| Hauptverfasser: | , , , |
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| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
American Institute of Physics
2008
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| Schlagworte: | |
| Online Zugang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2736614/ https://ncbi.nlm.nih.gov/pubmed/19045175 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.2994288 |
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