How Many Conformations of Enzymes Should Be Sampled for DFT/MM Calculations? A Case Study of Fluoroacetate Dehalogenase

The quantum mechanics/molecular mechanics (QM/MM) method (e.g., density functional theory (DFT)/MM) is important in elucidating enzymatic mechanisms. It is indispensable to study “multiple” conformations of enzymes to get unbiased energetic and structural results. One challenging problem, however, i...

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Bibliographic Details
Published in:Int J Mol Sci
Main Authors: Li, Yanwei, Zhang, Ruiming, Du, Likai, Zhang, Qingzhu, Wang, Wenxing
Format: Artigo
Language:Inglês
Published: MDPI 2016
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Article
Online Access:https://ncbi.nlm.nih.gov/pmc/articles/PMC5000767/
https://ncbi.nlm.nih.gov/pubmed/27556449
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/ijms17081372
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