publications Archive

  • Application of a novel in silico high throughput screen to identify selective inhibitors for protein–protein interactions

    Application of a novel in silico high throughput screen to identify selective inhibitors for protein–protein interactions

    Posted on August 5, 2010 | View Comments
    Increasing numbers of target protein structures available for computational studies makes the structure-based screening paradigm more attractive for initial hit indentification. We have developed a novel in silico screening methodology incorporating Molecular Mechanics (MM)/implicit solvent methods to evaluate binding free energies and applied this technology...

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  • Ferro-electric phase transition in a polar liquid and the nature of \lambda-transition in supercooled water

    Ferro-electric phase transition in a polar liquid and the nature of \lambda-transition in supercooled water

    Posted on December 20, 2009 | View Comments
    P.O. Fedichev, L.I. Menshikov (Submitted on 7 Aug 2008 (v1), last revised 20 Dec 2009 (this version, v3)) We develop a series of approximations to calculate free energy of a polar liquid. We show that long range nature of dipole interactions between the molecules leads...

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  • Phospholipid membranes repulsion at nm-distances explained within a continuous water model

    Phospholipid membranes repulsion at nm-distances explained within a continuous water model

    Posted on December 14, 2009 | View Comments
    P. O. Fedichev, L.I. Menshikov (Submitted on 5 Aug 2009 (v1), last revised 14 Dec 2009 (this version, v2)) We apply recently developed phenomenological theory of polar liquids to calculate the repulsive pressure between two hydrophilic membranes at nm-distances. We find that the repulsion does...

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  • O(N) continuous electrostatics solvation energies calculation method for biomolecules simulations

    O(N) continuous electrostatics solvation energies calculation method for biomolecules simulations

    Posted on December 9, 2009 | View Comments
    P.O. Fedichev, E.G. Getmantsev, L.I. Men’shikov (Submitted on 12 Aug 2009 (v1), last revised 9 Dec 2009 (this version, v2)) We report a development of a new fast surface-based method for numerical calculations of solvation energy of biomolecules with a large number of charged groups....

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  • The nature of phospholipid membranes repulsion at nm-distances

    The nature of phospholipid membranes repulsion at nm-distances

    Posted on August 31, 2009 | View Comments
    Why hydrophilic membranes repel at small distances? We apply recently developed phenomenological theory of polar liquids to calculate the repulsive pressure between two hydrophilic membranes at nm-distances. We find that the repulsion does show up in the model and the solution to the problem fits...

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