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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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| Опубликовано в: : | J Phys Chem B |
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| Главные авторы: | , |
| Формат: | Artigo |
| Язык: | Inglês |
| Опубликовано: |
American Chemical
Society
2016
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| Online-ссылка: | 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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