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Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function

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Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function

Garrett M. Morris; David S. Goodsell; Robert S. Halliday; Ruth Huey; William E. Hart; Richard K. Belew; Arthur J. Olson · Journal of Computational Chemistry · 1998

A novel and robust automated docking method that predicts the bound conformations of flexible ligands to macromolecular targets has been developed and tested, in combination with a new scoring function that estimates the...

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All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins

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All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins

Alexander D. MacKerell; Donald Bashford; M. Bellott; Roland L. Dunbrack; Jeffrey D. Evanseck; Martin J. Field; Stefan Fischer; Jun Gao · The Journal of Physical Chemistry B · 1998

New protein parameters are reported for the all-atom empirical energy function in the CHARMM program. The parameter evaluation was based on a self-consistent approach designed to achieve a balance between the internal (b...

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