Agnieszka K. Bronowska
Current Organizations / Institutes
The organizations/institutes from the scholar's latest article
Research Subjects
Agnieszka K. Bronowska has a total of 2 co-authors. Here are the top co-authors by number of shared publications:
- Michal H. Kolář
Department of Physical Chemistry, University of Chemistry and Technology, Technicka 5, 16628, Prague, Czech Republic
1 shared publication - Pavel Hobza
Institute of Organic Chemistry and Biochemistry, Czech Academy of Sciences, Prague, Czech Republic
1 shared publication
Latest Publications
- 14 December 2012
- Published by Royal Society of Chemistry (RSC) in Chemical Communications
- Vol. 49 (10) , 981-983
Plugging the explicit σ-holes in molecular docking
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.
- 14 December 2012
- Published by Royal Society of Chemistry (RSC) in Chemical Communications
- Vol. 49 (10) , 981-983
Plugging the explicit σ-holes in molecular docking
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.