Maxim Fedorov

Professor

  1. First principles calculation of the intrinsic aqueous solubility of crystalline druglike molecules

    Palmer, D., McDonagh, J. L., Mitchell, J. B. O., van Mourik, T. & Fedorov, M. 11 Sep 2012 In : Journal of Chemical Theory and Computation . 8, 9, p. 3322–3337 16 p.

    Research output: Contribution to journalArticle

  2. In silico screening of bioactive molecules using molecular integral equation theory

    Palmer, D. S., Frolov, A. I., Ratkova, E. L. & Fedorov, M. V. 25 Mar 2012 In : Abstracts of papers - American Chemical Society. 243, 385-COMP

    Research output: Contribution to journalMeeting abstract

  3. Multigrid solver for the reference interaction site model of molecular liquids theory

    Sergiievskyi, V. P., Hackbusch, W. & Fedorov, M. V. 15 Jul 2011 In : Journal of Computational Chemistry . 32, 9, p. 1982-1992 11 p.

    Research output: Contribution to journalArticle

  4. Hydration thermodynamics using the reference interaction site model: speed or accuracy?

    Frolov, A. I., Ratkova, E. L., Palmer, D. & Fedorov, M. V. 19 May 2011 In : Journal of Physical Chemistry B. 115, 19, p. 6011-6022 12 p.

    Research output: Contribution to journalArticle

  5. An accurate prediction of hydration free energies by combination of molecular integral equations theory with structural descriptors

    Ratkova, E. L., Chuev, G. N., Sergiievskyi, V. P. & Fedorov, M. V. 23 Sep 2010 In : Journal of Physical Chemistry B. 114, 37, p. 12068-12079 12 p.

    Research output: Contribution to journalArticle

  6. A structured low-rank wavelet solver for the Ornstein-Zernike integral equation

    Fedorov, M. V., Flad, H-J., Chuev, G. N., Grasedyck, L. & Khoromskij, B. N. May 2007 In : Computing. 80, 1, p. 47-73 27 p.

    Research output: Contribution to journalArticle

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