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Article

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

Journal of chemical theory and computation - 11 Sept 2018

Shen Lin, Zeng Xiancheng, Hu Hao, Hu Xiangqian, Yang Weitao

Abstract excerpt

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 (FNE) approaches has been developed in our group to simulate the redox processes of large systems. The FNE scheme provides an efficient...

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PMID: 30040901
DOI: 10.1021/acs.jctc.8b00403
PMCID: PMC6195766

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