Archive for January, 2009

  • Solvation energy of a large atom cluster: continuous solvation energy test – II

    Solvation energy of a large atom cluster: continuous solvation energy test – II

    As it has been already stated here, binding energy calculation of a small molecule to a large protein poses a difficult problem: a method for molecular electrostatic energy calculation should work well both for the protein ligand complex, the protein and the ligand at infinite...

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  • Solvation energy of a diatomic molecule: continuous solvation energy test – I

    Solvation energy of a diatomic molecule: continuous solvation energy test – I

    Diatomic molecule is the simplest example of a realistic solvation energy calculation. Indeed, any reasonable solvation energy model gives exact value for a single atom. Depending on the radii of the atoms involved the solvation energy of a pair may be a very good test...

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  • Self-consistent solvation energy contribution calculation for protein-ligand complexes

    Self-consistent solvation energy contribution calculation for protein-ligand complexes

    Solvation energy is a major contribution to a ligand binding energy and is the interaction pretty much responsible for binding selectivity. Actual calculation of the solvation energy requires a method valid both for small molecule ligands and large proteins (and protein-ligand complexes). Calculation of the...

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