- Machine Learning methods in drug design: prediction of protein pocket druggability and protein-ligand binding kinetics
- Molecular Dynamics methods for prediction of relative drug-protein binding kinetics
- Enhanced Molecular Dynamics methods: modeling of slow protein dynamics and prediction of transient pockets in proteins
- Thermodynamics and kinetics of ligand-protein binding, entropy of biomolecular systems.
- Protein adsorption on inorganic surfaces, force fields for modeling of bio-inorganic interface.
- τRAMD – prediction of relative protein-ligand residence times
- TRAPP – TRAnsient Pockets in Protein – http://www.mcm.h-its.org/trapp
- program package for simulation, analysis, and visualization of protein cavity dynamics and for detection of transient sub-pockets using protein motion trajectories or ensembles of protein structures.
- L-RIP & RIPlig – http://mcm.h-its.org/lrip-riplig
- two non-equilibrium MD approaches aimed at identification of slow conformational changes of a protein binding site
- ProMetCS – protein-metal continuum solvent force field; implemented in SDA – Simulation of Diffusional Association packet – http://mcm.h-its.org/sda7
Ph.D. in Physics and Mathematics, St. Petersburg State University, Russia
2009-present Molecular and Cellular Modeling Group of Prof. R.C. Wade, HITS, Heidelberg, Germany
2002-2009 Theoretical Chemistry group of Prof. R. J. Buenker; Wuppertal University, Germany
2000-2002 Fellow of the Alexander von Humboldt Foundation. Theoretical Chemistry group of Prof. R. J. Buenker, Wuppertal University, Germany 2000-2002 1995-2000 Group of Molecular Photonics Prof. I.P.Vinogradov; Physics Dept. St. Petersburg University, Russia
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