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Analysis of polarization in QM/MM modelling of biologically relevant hydrogen bonds
Combined quantum mechanics/molecular mechanics (QM/MM) methods are increasingly important for the study of chemical reactions and systems in condensed phases. Here, we have tested the accuracy of a density functional theory-based QM/MM implementation (B3LYP/6-311+G(d,p)/CHARMM27) on a set of biologi...
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| 主要な著者: | , , , , , |
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| フォーマット: | Artigo |
| 言語: | Inglês |
| 出版事項: |
The Royal Society
2008
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| 主題: | |
| オンライン･アクセス: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2585273/ https://ncbi.nlm.nih.gov/pubmed/18782723 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1098/rsif.2008.0243.focus |
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