Tuesday, September 8 - Friday, September 11, 2015
Institute of Physics, Polish Academy of Sciences
Organized by: SL1.2 Group of X-ray spectroscopy and microanalysis
Supported by: EAgLE Project
Workshop on Molecular Simulation and Drug Design
The workshop will be focused on the computational methods (quantum chemistry, molecular mechanics, quantitative structure-activity relationship approach) which can accelerate discovery of new bioactive compounds.
Quantum chemistry methods are used for (i) structural and spectroscopic characterization of small and medium size molecules, such as drugs or enzyme active sites, (ii) providing insight into the electronic structure of studied compound and correlating it with observed bioactive properties, (iii) modeling reaction pathways. Molecular mechanics enable predicting conformation and temporal evolution of large size systems, such as proteins or nucleic acids, and their interactions with bioactive compounds. The quantitative structure–activity relationship (QSAR) formalisms are among the most important strategies that can be applied for the successful design new medicines.
Four days of lectures and exercises are planned.
- Density functional theory and its application in bioinorganic chemistry
- Structural studies: geometry optimization, conformational analysis
- Intermolecular interactions
- Computational IR Spectroscopy
- Electronic structure of bioactive transition metal centers
- Introduction to QSAR methodology