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Understanding the Autocatalytic Process of Pro‐kumamolisin Activation from Molecular Dynamics and Quantum Mechanical/Molecular Mechanical (QM/MM) Free‐Energy Simulations
Author(s) -
Yao Jianzhuang,
Wlodawer Alexander,
Guo Hong
Publication year - 2013
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201301310
Subject(s) - molecular dynamics , qm/mm , autocatalysis , quantum , mechanical energy , chemistry , energetics , acylation , protonation , isomerization , chemical physics , computational chemistry , catalysis , physics , thermodynamics , quantum mechanics , ion , biochemistry , power (physics) , organic chemistry
Simulations : Molecular dynamics simulations showed that protonation of Asp164 triggers conformational changes and leads to reconstruction of the functional active site for the cleavage of the prodomain. Quantum mechanical/molecular mechanical (QM/MM) free‐energy simulations revealed the catalytic mechanism and energetics for the acylation reaction of the autocatalytic process (see figure).