Title:

Ligand refinement with combined force field and shape potential

Author:

Anthony Nicholls,
Geoff Skillman, and
Stan Wlodek

OpenEye

Abstract:

A procedure for fitting a ligand into its electron density with the
use of MMFF force field potential and a Gaussian shape component
has been developed.  It employs a series of adiabatic optimizations
of gradually increasing shape potential. Starting from an energy
relaxed set of ligand conformers the final results are structures
realistically strained to the crystallographic data.

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