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

✍ Scribed by Wlodek, S. ;Skillman, A. G. ;Nicholls, A.

Publisher: International Union of Crystallography
Year: 2006
Tongue: English
Weight: 874 KB
Volume: 62
Category: Article
ISSN: 0907-4449
DOI: 10.1107/s0907444906016076

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✦ Synopsis

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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