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Docking stability and electronic structure of azurin–cytochrome c 551 complex system
Author(s) -
Sugiyama Ayumu,
Takamatsu Yuichiro,
Nishikawa Keigo,
Nagao Hidemi,
Nishikawa Kiyoshi
Publication year - 2006
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21148
Subject(s) - azurin , docking (animal) , molecular dynamics , force field (fiction) , chemistry , electronic structure , chemical physics , cytochrome , computational chemistry , physics , quantum mechanics , medicine , biochemistry , nursing , enzyme , electron transfer
We investigate the docking structure between cytochrome c 551 and azurin proteins by quantum mechanical calculation and molecular dynamics (MD). A model for the docking structure of the cytochrome–azurin complex is presented. We calculate the charge distribution around the active site for each protein and force field parameters to simulate the complex system by MD. We estimate some physical properties, such as binding free energy and the dynamical cross‐correlation map. We discuss the stability of the cytochrome c 551 –azurin complex system. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006