Protein Engineering, Vol. 14, No. 2, 105-113,
February 2001
© 2001 Oxford University Press
Protein docking using continuum electrostatics and geometric fit
1 Department of Chemistry and Biochemistry, University of California, San Diego, 9500 Gilman Drive, La Jolla, CA 92093-0654, 2 San Diego Supercomputer Center, 9500 Gilman Drive, La Jolla, CA 92093-0505 and 3 Department of Molecular Biology, MB4, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla, CA 92037-1000, USA
The computer program DOT quickly finds low-energy docked structures for two proteins by performing a systematic search over six degrees of freedom. A novel feature of DOT is its energy function, which is the sum of both a Poisson–Boltzmann electrostatic energy and a van der Waals energy, each represented as a grid-based correlation function. DOT evaluates the energy of interaction for many orientations of the moving molecule and maintains separate lists scored by either the electrostatic energy, the van der Waals energy or the composite sum of both. The free energy is obtained by summing the Boltzmann factor over all rotations at each grid point. Three important findings are presented. First, for a wide variety of protein–protein interactions, the composite-energy function is shown to produce larger clusters of correct answers than found by scoring with either van der Waals energy (geometric fit) or electrostatic energy alone. Second, free-energy clusters are demonstrated to be indicators of binding sites. Third, the contributions of electrostatic and attractive van der Waals energies to the total energy term appropriately reflect the nature of the various types of protein–protein interactions studied.
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