articleTop 10% cited
Automated docking of substrates to proteins by simulated annealing
Proteins Structure Function and Bioinformatics · 1990 · Vol. 8(3) · pp. 195–202
David S. Goodsell(Scripps Clinic)Arthur J. Olson✉(Scripps Clinic)
Abstract
The 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.
Protein Structure and DynamicsEnzyme Structure and FunctionMass Spectrometry Techniques and ApplicationsDocking (animal)Simulated annealingSearching the conformational space for dockingMacromoleculeBiological systemChemistryCrystallographyProtein–ligand dockingComputer scienceMaterials science
MeSH terms
AcetylglucosamineAconitate HydrataseBinding SitesCholineChymotrypsinComputer SimulationModels, MolecularMonte Carlo MethodMuramidaseProtein ConformationProteinsSubstrate SpecificityTryptophan
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References
A new force field for molecular mechanical simulation of nucleic acids and proteins
Journal of the American Chemical Society · 1984 · 4,632 citations
Optimization by Simulated Annealing
Science · 1983 · 44,165 citations
Equation of State Calculations by Fast Computing Machines
The Journal of Chemical Physics · 1953 · 36,613 citations
A geometric approach to macromolecule-ligand interactions
Journal of Molecular Biology · 1982 · 2,247 citations
A computational procedure for determining energetically favorable binding sites on biologically important macromolecules
Journal of Medicinal Chemistry · 1985 · 2,631 citations
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