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Accurate Quantum Mechanical/Molecular Mechanical Calculations of Reduction Potentials in Azurin Variants

[Image: see text] Understanding the regulation mechanism and molecular determinants of the reduction potential of metalloprotein is a major challenge. An ab initio quantum mechanical/molecular mechanical (QM/MM) method combining the minimum free energy path (MFEP) and fractional number of electron (...

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Bibliografske podrobnosti
izdano v:J Chem Theory Comput
Main Authors: Shen, Lin, Zeng, Xiancheng, Hu, Hao, Hu, Xiangqian, Yang, Weitao
Format: Artigo
Jezik:Inglês
Izdano: 2018
Teme:
Online dostop:https://ncbi.nlm.nih.gov/pmc/articles/PMC6195766/
https://ncbi.nlm.nih.gov/pubmed/30040901
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.8b00403
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