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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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Shranjeno v:
Bibliografske podrobnosti
izdano v:Methods Enzymol
Main Authors: Zhou, Yanzi, Wang, Shenglong, Li, Yongle, Zhang, Yingkai
Format: Artigo
Jezik:Inglês
Izdano: 2016
Teme:
Online dostop: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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