Max-Planck-Institut fur Mathematik
     in den Naturwissenschaften

Computational Physical Chemistry and Biophysics Group

Selected publications:

  1. E.L. Ratkova and M.V. Fedorov, On a relationship between molecular polarizability and partial molar volume in water, Journal of Chemical Physics, (2011), 135, 244109
  2. A.I. Frolov, R.N. Arif, M. Kolar, A.O. Romanova, M.V. Fedorov and A.G. Rozhin, Molecular mechanisms of salt effects on carbon nanotube dispersions in an organic solvent (N-methyl-2-pyrrolidone), Chemical Science, (2011)
  3. A. Idrissi, I. Vyalov, M. Kiselev, M. Fedorov and P. Jedlovszky, Heterogeneity of the Local Structure in Sub- and Supercritical Ammonia: A Voronoi Polyhedra Analysis, The Journal of Physical Chemistry B, (2011), 115, 9646-9652
  4. A.I. Frolov, K. Kirchner, T. Kirchner and M.V. Fedorov, Molecular-scale insights into the mechanisms of ionic liquids interactions with carbon nanotubes, Faraday Discussions, (2011), accepted
  5. D.S. Palmer, A.I. Frolov, E.L. Ratkova and M.V. Fedorov, Toward a Universal Model To Calculate the Solvation Thermodynamics of Druglike Molecules: The Importance of New Experimental Databases, Molecular Pharmaceutics, (2011), 8, 1423-1429
  6. M.V. Fedorov, R.N. Arif, A.I. Frolov, M. Kolar, A.O. Romanova and A.G. Rozhin, Salting out in Organic Solvent: A New Route to Carbon Nanotube Bundle Engineering, Physical Chemistry Chemical Physics, (2011), 13, 12399-12402
  7. S. Kondrat, N. Georgi, M.V. Fedorov and A.A. Kornyshev, A superionic state in nano-porous double-layer capacitors: insights from Monte Carlo simulations, Physical Chemistry Chemical Physics, (2011), 13, 11359-11366
  8. I. Vyalov, M. Kiselev, T. Tassaing, J.C. Soetens, M.V. Fedorov, P. Damay and A. Idrissi, Reorientation relaxation in supercritical ammonia, Journal of Molecular Liquids, (2011), 159, 31-37
  9. E.L. Ratkova and M.V. Fedorov, Combination of RISM and Cheminformatics for Efficient Predictions of Hydration Free Energy of Polyfragment Molecules: Application to a Set of Organic Pollutants, Journal of Chemical Theory and Computation, (2011), 7, 1450-1457
  10. D.S. Palmer, G.N. Chuev, E.L. Ratkova and M.V. Fedorov, In silico screening of bioactive and biomimetic solutes by Integral Equation Theory, Current Pharmaceutical Design, (2011), 17, 1695-1708
  11. A.I Frolov, E.L. Ratkova, D.S. Palmer and M.V. Fedorov, Hydration Thermodynamics Using the Reference Interaction Site Model: Speed or Accuracy? The Journal of Physical Chemistry B, (2011), 115, 6011-6022
  12. V.P. Sergiievskyi, W. Hackbusch and M.V. Fedorov, Multigrid Solver for the Reference Interaction Site Model of Molecular Liquids Theory, Journal of Computational Chemistry, (2011), 32, 1982-1992
  13. M.V. Fedorov, J.M. Goodman, D. Nerukh and S. Schumm, Self-assembly of trehalose molecules on a lysozyme surface: the broken glass hypothesis, Physical Chemistry Chemical Physics, (2011), 13, 2294-2299
  14. S. Palmer, A.I. Frolov, E.L. Ratkova and M.V. Fedorov, Towards a universal method to calculate hydration free energies: a 3D reference interaction site model with partial molar volume correction, Journal of Physics: Condensed Matter, (2010), 22, 492101
  15. L. Zhang, L. Berlyand, M.V. Fedorov and H. Owhadi, Global Energy Matching Method for Atomistic-to-Continuum Modeling of Self-Assembling Biopolymer Aggregates, Multiscale Modeling & Simulation, (2010), 8, 1958-1980
  16. I. Terekhova, A. Romanova, R. Kumeev and M.V. Fedorov, Selective Na+/K+ effects on the formation of alpha-Cyclodextrin Complexes with aromatic carboxylic acids: competition for the guest, The Journal of Physical Chemistry B, (2010), 114, 12607-12613
  17. E. Ratkova, G.N. Chuev, V. Sergiievskyi and M.V. Fedorov, An accurate prediction of hydration free energies by combination of molecular integral equations theory with structural descriptors, The Journal of Physical Chemistry B, (2010), 114, 12068-12079
  18. Y. Karino, M.V. Fedorov and N. Matubayasi, End-point calculation of solvation free energy of amino-acid analogs by molecular theories of solution, Chemical Physics Letters, (2010), 496, 351-355
  19. A.I. Frolov, A.G. Rozhin and M.V. Fedorov, Ion interactions with the carbon nanotube surface in aqueous solutions: understanding the molecular mechanisms, ChemPhysChem, (2010), 11, 2612-2616
  20. N. Georgi, A.A. Kornyshev and M.V. Fedorov, The anatomy of the double layer and capacitance in ionic liquids with anisotropic ions: electrostriction vs lattice saturation, Journal of Electroanalytical Chemistry, (2010), 649, 261-267
  21. D.S. Palmer, V.P. Sergiievskyi, F. Jensen and M.V. Fedorov, Accurate calculations of the hydration free energies of drug-like molecules using the reference interaction site model, Journal of Chemical Physics, (2010), 133, 044104
  22. M.V. Fedorov, N. Georgi and A.A. Kornyshev, Double layer in ionic liquids: The nature of the camel shape of capacitance, Electrochemistry Communications, (2010), 12, 296-299
  23. G.N. Chuev and M.V. Fedorov, Reference interaction site model study of self-aggregating cyanine dyes, The Journal of Chemical Physics, (2009), 131, 074503
  24. M.V. Fedorov, J.M. Goodman, V.V. Kolombet, S. Schumm and I.M. Socorro, Conformational changes of trialanine in sodium halide solutions: an in silico study, Journal of Molecular Liquids, (2009), 147, 117-123
  25. M.V. Fedorov, J.M. Goodman and S.Schumm, To switch or not to switch: The effects of potassium and sodium ions on alpha-poly-L-glutamate conformations in aqueous solutions, The Journal of the American Chemical Society, (2009), 131(31), 10854–10856
  26. M.V. Fedorov, J.M. Goodman and S.Schumm, The effect of sodium chloride on poly-L-glutamate conformation, Chemical Communications, (2009), 8, 896-898
  27. M.V. Fedorov and A.A. Kornyshev, Towards understanding the structure and capacitance of electrical double layer in ionic liquids, Electrochimica Acta, (2008), 53 , 6835-6840
  28. G.N. Chuev, M.V. Fedorov, S. Chiodo, N. Russo, and E. Sicilia, Hydration of ionic species studied by the reference interaction site model with a repulsive bridge correction, Journal of Computational Chemistry, (2008) 29(14), 2406-2415
  29. G. Bellesia, M.V. Fedorov and E.G. Timoshenko, Structural transitions in model beta-sheet tapes, Journal of Chemical Physics, (2008), 128, 195105
  30. M.V. Fedorov and A.A. Kornyshev, Ionic liquid near a charged wall: Structure and capacitance of electrical double layer, Journal of Physical Chemistry B, (2008), 112(38), 11868-11872
  31. M.V. Fedorov and A.A. Kornyshev, Unravelling the solvent response to neutral and charged solutes, Molecular Physics. (2007), 105, 1-16
  32. M.V. Fedorov, H.-J. Flad, G.N. Chuev, L. Grasedyck and B.N. Khoromskij, A structured low-rank wavelet solver for the Ornstein-Zernike integral equation, Computing, (2007), 80, 47-73
  33. G.N. Chuev, M.V. Fedorov and J. Crain, Improved estimates for hydration free energy obtained by the reference interaction site model , Chemical Physics Letters, (2007), 448 (4-6), 198-202
  34. M.V. Fedorov, J.M. Goodman and S.Schumm, Solvent effects and hydration of a tripeptide in sodium halide aqueous solutions: an in silico study, Physical Chemistry Chemical Physics, (2007), 9, 5423