Automated ligand placement and refinement with a combined force field and shape potential.

@article{Wlodek2006AutomatedLP,
  title={Automated ligand placement and refinement with a combined force field and shape potential.},
  author={Stanislaw Wlodek and A. Geoffrey Skillman and Anthony Nicholls},
  journal={Acta crystallographica. Section D, Biological crystallography},
  year={2006},
  volume={62 Pt 7},
  pages={741-9}
}
An automated computational procedure for fitting a ligand into its electron density with the use of the MMFF94 force field and a Gaussian shape description has been developed. It employs a series of adiabatic optimizations of gradually increasing shape potential. Starting from a set of energy-relaxed ligand conformations, the final results are structures realistically strained to fit the crystallographic data. 

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