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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.
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Goodsell et al. (Mon,) studied this question.
www.synapsesocial.com/papers/69dad69e7a67537a8ba3ca2c — DOI: https://doi.org/10.1002/prot.340080302
David S. Goodsell
Arthur J. Olson
Proteins Structure Function and Bioinformatics
Scripps Clinic
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