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Initially the gridless docking of a flexible low molecular weight ligand into the rigid target protein is performed with the energy function calculated in the MMFF94 force field with implicit water solvent in the PCM model. Among several hundred thousand local minima, which are found in the docking procedure, about eight thousand lowest energy minima are chosen and then energies of these minima are recalculated with the recent quantum chemical semiempirical PM7 method. This procedure is applied to 16 test complexes with different proteins and ligands. For almost all test complexes such energy recalculation results in the global energy minimum configuration corresponding to the ligand pose near the native ligand position in the crystalized protein-ligand complex. A significant improvement of the ligand positioning accuracy comparing with MMFF94 energy calculations is demonstrated.<\/jats:p>","DOI":"10.1155\/2017\/7167691","type":"journal-article","created":{"date-parts":[[2017,1,17]],"date-time":"2017-01-17T22:21:35Z","timestamp":1484691695000},"page":"1-6","source":"Crossref","is-referenced-by-count":42,"title":["Combined Docking with Classical Force Field and Quantum Chemical Semiempirical Method PM7"],"prefix":"10.1155","volume":"2017","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-8767-642X","authenticated-orcid":true,"given":"A. V.","family":"Sulimov","sequence":"first","affiliation":[{"name":"Dimonta Ltd., Nagornaya Str. 15, Building 8, Moscow 117186, Russia"},{"name":"Research Computer Center (NIVC), M.V. Lomonosov Moscow State University (MGU), Leninskiye Gory 1, Building 4, Moscow 119991, Russia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"D. 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