Grid‐search molecular accessible surface algorithm for solving the protein docking problem
- 1 July 1991
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 12 (6) , 746-750
- https://doi.org/10.1002/jcc.540120612
Abstract
An algorithm for solving the protein docking problem is presented. Many tentative dockings are first generated by requiring a hole on the surface of one protein to match a knob on the surface of the other. All the tentative dockings are then applied. The initial configurations thus generated are further optimized. The optimization is facilitated by giving a discrete representation to the protein interior and a double‐layer discrete representation to the protein surface. The algorithm presented correctly predicts the association of trypsin with its inhibitor as well as that of the α and β subunits in hemoglobin.Keywords
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