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An automated computational procedure for fitting a ligand into its electron density with the use of theMMFF94 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. m35.p01

Automated ligand refinement with a combined force field and shape potential