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Exploring the Dependence of QM/MM Calculations of Enzyme Catalysis on the Size of the QM Region
[Image: see text] Although QM/MM calculations are the primary current tool for modeling enzymatic reactions, the reliability of such calculations can be limited by the size of the QM region. Thus, we examine in this work the dependence of QM/MM calculations on the size of the QM region, using the re...
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| Publicado no: | J Phys Chem B |
|---|---|
| Main Authors: | , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American Chemical
Society
2016
|
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5036132/ https://ncbi.nlm.nih.gov/pubmed/27552257 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpcb.6b07203 |
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