A genetic algorithm based method for docking flexible molecules

<scp>CHARMM</scp>: A program for macromolecular energy, minimization, and dynamics calculations

Bernard R. Brooks, Robert E. Bruccoleri, Barry D. Olafson et al. · Journal of Computational Chemistry · 1983 · 14.9K citations

Natural Sciences, Chemistry, Biomolecular Modeling +13

The protein data bank: A computer-based archival file for macromolecular structures

F. C. Bernstein, Thomas F. Koetzle, G. J. B. Williams et al. · Journal of Molecular Biology · 1977 · 8.6K citations

Life Sciences, Biochemistry, Bioinformatics +14

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John H. Holland · Scientific American · 1992 · 5.3K citations

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A geometric approach to macromolecule-ligand interactions

Irwin D. Kuntz, Jeffrey M. Blaney, Stuart J. Oatley et al. · Journal of Molecular Biology · 1982 · 2.3K citations

Natural Sciences, Biophysics, Chemistry +11

Automated docking of substrates to proteins by simulated annealing

David S. Goodsell, Arthur J. Olson · Proteins Structure Function and Bioinformatics · 1990 · 1.3K citations

Life Sciences, Biophysics, Biomolecular Modeling +11