Open AccessSimulation of enzyme-substrate interactions: the diffusional encounter step.
Author(s) -
Rebecca C. Wade
Publication year - 1995
Publication title -
acta biochimica polonica
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.452
H-Index - 78
eISSN - 1734-154X
pISSN - 0001-527X
DOI - 10.18388/abp.1995_4895
Subject(s) - brownian dynamics , diffusion , substrate (aquarium) , enzyme , brownian motion , chemistry , molecular dynamics , chemical physics , computational chemistry , thermodynamics , physics , biochemistry , biology , quantum mechanics , ecology
Enzymes are targets for structure-based redesign and drug design. One potentially important design strategy is to create molecules--enzymes and ligands--with desired diffusional encounter properties. Rates of diffusive bimolecular encounter can be calculated by Brownian dynamics simulation. This methodology and its application to study the factors influencing the rates of diffusion-influenced enzymes are described here.