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Simulation of the diffusion‐controlled reaction between superoxide and superoxide dismutase. I. Simple models
Author(s) -
Allison S. A.,
Ganti G.,
McCammon J. A.
Publication year - 1985
Publication title -
biopolymers
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.556
H-Index - 125
eISSN - 1097-0282
pISSN - 0006-3525
DOI - 10.1002/bip.360240717
Subject(s) - chemistry , superoxide , superoxide dismutase , diffusion , simple (philosophy) , brownian dynamics , brownian motion , enzyme , biochemistry , thermodynamics , physics , philosophy , epistemology , quantum mechanics
A Brownian dynamics simulation method is used to study the diffusion‐influenced bimolecular reaction between superoxide and superoxide dismutase (SOD). Using simple models, the details of which are based on the crystallographic structure of SOD, it is found that the electrostatic charge distribution of SOD serves to guide superoxide into the active site and enhance the diffusion‐controlled rate constant by about 40%.