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Born-Oppenheimer ab initio QM/MM Molecular Dynamics Simulations of Enzyme Reactions
There are two key requirements for reliably simulating enzyme reactions: one is a reasonably accurate potential energy surface to describe the bond forming/breaking process as well as to adequately model the heterogeneous enzyme environment; the other is to perform extensive sampling since an enzyme...
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| Veröffentlicht in: | Methods Enzymol |
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| Hauptverfasser: | , , , |
| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
2016
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| Schlagworte: | |
| Online Zugang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4986621/ https://ncbi.nlm.nih.gov/pubmed/27498636 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/bs.mie.2016.05.013 |
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