Welcome to the home page of the Computational Physical Chemistry and Biophysics Group
at the Max Planck Institute for Mathematics in the Sciences - MPI MIS located in Leipzig, Germany. Group Leader of the
group is Dr Maxim Fedorov, PhD, DSc.
Our research interests are focused on studying molecular-level effects at different kinds of solvation interfaces. In our highly interdisciplinary work we employ various stay-of-the art theoretical and computational methods for modelling a wide range of molecular-scale phenomena in physical chemistry, molecular biophysics, pharmaceuticals and nano-sciences: from salt and sugar effects on biomacromolecular structure&dynamics to hydration behaviour of drug-like molecules and salt effects on liquid dispersions of nanoparticles.
The three main project areas of the group are (i) modelling of inorganic and organic salts (ionic liquids) interactions with electrified interfaces and carbon nanomaterials with particular focus on energy applications (electrochemical supercapacitors) and salt effects on stability of carbon nanomaterials dispersions in different solvents; (ii) modelling of effects of solvent and cosolutes (ions, sugars, etc) on biomacromolecular stability and complex formation; (iii) high-throughput computational screening of physico-chemical properties of bioactive molecules (drug candidates, pollutants etc).
We actively develop new methods to compute different thermodynamic properties of molecular solvation (such as solvation free energy, partial molar volume, solubility and binding constants). The methods are based on Integral Equations Theory of Molecular Liquids, Quantum Mechanics and Molecular Simulations. For more detailed information please see our Research and Publications pages.