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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...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical
Society
2016
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5036132/ https://www.ncbi.nlm.nih.gov/pubmed/27552257 http://dx.doi.org/10.1021/acs.jpcb.6b07203 |