Automated ligand placement and refinement with a combined force field and shape potential
Stanislaw T. Wlodek, A. Geoffrey Skillman, Anthony O. Nicholls · Acta Crystallographica Section D Biological Crystallography · 2006
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.