Automated docking of substrates to proteins by simulated annealing
Copyright policy )Automated docking of substrates to proteins by simulated annealing
AbstractThe Metropolis technique of conformation searching is combined with rapid energy evaluation using molecular affinity potentials to give an efficient procedure for docking substrates to macromolecules of known structure. The procedure works well on a number of crystallographic test systems, functionally reproducing the observed binding modes of several substrates.
- Scripps Health United States
Aconitate Hydratase, Models, Molecular, Binding Sites, Protein Conformation, Tryptophan, Proteins, Acetylglucosamine, Choline, Substrate Specificity, Chymotrypsin, Computer Simulation, Muramidase, Monte Carlo Method
Aconitate Hydratase, Models, Molecular, Binding Sites, Protein Conformation, Tryptophan, Proteins, Acetylglucosamine, Choline, Substrate Specificity, Chymotrypsin, Computer Simulation, Muramidase, Monte Carlo Method
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