Automated docking of substrates to proteins by simulated annealing
- 1 January 1990
- journal article
- research article
- Published by Wiley in Proteins-Structure Function and Bioinformatics
- Vol. 8 (3) , 195-202
- https://doi.org/10.1002/prot.340080302
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.Keywords
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