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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Hlavní autoři: Senthilkumar, Kittusamy, Mujika, Jon I., Ranaghan, Kara E., Manby, Frederick R., Mulholland, Adrian J., Harvey, Jeremy N.
Médium: Artigo
Jazyk:Inglês
Vydáno: The Royal Society 2008
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Research Article
On-line přístup: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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