Simulation of enzyme-substrate interactions: the diffusional encounter step.

R C Wade

doi:10.18388/abp.1995_4895

Simulation of enzyme-substrate interactions: the diffusional encounter step.

R C Wade European Molecular Biology Laboratory, Heidelberg, Germany.;

DOI: https://doi.org/10.18388/abp.1995_4895

Abstract

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.

Published

1995-12-31

Issue

Vol. 42 No. 4 (1995)

Section

Articles

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