[PDF] Continual Model of Medium III: Calculation of analytical gradients of parameters of surface meshes on the molecular surfaces over atomic coordinates | Semantic Scholar

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Continual Model of Medium III: Calculation of analytical gradients of parameters of surface meshes on the molecular surfaces over atomic coordinates

@article{Kupervasser2011ContinualMO,
title={Continual Model of Medium III: Calculation of analytical gradients of parameters of surface meshes on the molecular surfaces over atomic coordinates},
author={Oleg Kupervasser and N. E. Wanner},
journal={arXiv: Chemical Physics},
year={2011}
}

The problem of finding of analytical gradients (derivatives over atoms coordinates) of solvation energies can be decomposed on two subtasks: at the first stage we search for parameters of the superficial devices (three coordinates, three components of normal vector and square) and their derivatives; at the second stage we differentiate energy and we express it through derivative of the matrixes featuring a problem. But these derivatives of matrix elements can be expressed through derivatives of… Expand

Methods finding analytical gradients (derivatives) of solvation energy over atomic coordinates are described both for not polar energy and for the polar energy found by methods PCM, COSMO and SGB.Expand

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 boundary… Expand

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 secondary… Expand