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Development and application of ab initio QM/MM methods for mechanistic simulation of reactions in solution and in enzymes
Determining the free energies and mechanisms of chemical reactions in solution and enzymes is a major challenge. For such complex reaction processes, combined quantum mechanics/molecular mechanics (QM/MM) method is the most effective simulation method to provide an accurate and efficient theoretical...
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| Hlavní autoři: | , |
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| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
2009
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| Témata: | |
| On-line přístup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3800091/ https://ncbi.nlm.nih.gov/pubmed/24146439 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.theochem.2008.12.025 |
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