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Iterative method for calculation of polar component of gibbs solvation energy under condition of smooth change of solution dielectric permeability
electrostatics solvation energy smoothed dielectric permeability
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2011/8/3
Abstract: On basis of previous developed iterative method for calculation of polar component of Gibbs solvation energy, under condition of smooth change of dielectric permeability both between substra...
Universal adaptive algorithm for triangulation of smooth molecular surface
triangulation adaptivity molecular surface primary rolling secondary rolling
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2011/8/3
Abstract: In the given paper the algorithm describing original and universal principles of a triangulation of a smooth molecular surface: solvent excluding solvent (SES), received by primary and secon...
Algorithm for Formation of Smooth Molecular Surface
molecular surface primary rolling secondary rolling primary axes secondary axes triple points
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2011/8/3
Abstract: In this paper the full and exhaustive algorithm of formation of a smooth molecular Solvent Excluded Surface- SES, and also Solvent Accessible Surface- SAS is presented. These surfaces are a ...