Počet záznamů: 1
Plugging the explicit sigma-holes in molecular docking
- 1.0391781 - ÚOCHB 2014 RIV GB eng J - Článek v odborném periodiku
Kolář, Michal - Hobza, Pavel - Bronowska, A. K.
Plugging the explicit sigma-holes in molecular docking.
Chemical Communications. Roč. 49, č. 10 (2013), s. 981-983. ISSN 1359-7345. E-ISSN 1364-548X
Grant CEP: GA ČR GBP208/12/G016
Grant ostatní: European Science Fund(XE) CZ.1.05/2.1.00/03.0058
Institucionální podpora: RVO:61388963
Klíčová slova: halogen * atoms * force-field
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 6.718, rok: 2013
A novel approach in molecular docking was successfully used to reproduce protein-ligand experimental geometries. When dealing with halogenated compounds the correct description of halogen bonds between the ligand and the protein is shown to be essential. Applying a simple molecular mechanistic model for halogen bonds improved the protein-ligand geometries as well as halogen bond features, which makes it a promising tool for future computer-aided drug development.
Trvalý link: http://hdl.handle.net/11104/0220754
Počet záznamů: 1