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.
Publication types
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Research Support, Non-U.S. Gov't
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Research Support, U.S. Gov't, P.H.S.
MeSH terms
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Acetylglucosamine / chemistry
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Acetylglucosamine / metabolism
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Aconitate Hydratase / chemistry
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Aconitate Hydratase / metabolism
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Binding Sites
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Choline / chemistry
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Chymotrypsin / chemistry
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Chymotrypsin / metabolism
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Computer Simulation*
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Models, Molecular*
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Monte Carlo Method
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Muramidase / chemistry
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Muramidase / metabolism
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Protein Conformation
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Proteins / chemistry*
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Substrate Specificity
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Tryptophan / chemistry
Substances
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Proteins
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Tryptophan
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Muramidase
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Chymotrypsin
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Aconitate Hydratase
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Choline
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Acetylglucosamine