• Corpus ID: 98201585

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… 
6 Citations
Continual Model of Medium IV: Calculation of analytical gradients for solvation energy over atomic coordinates
TLDR
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.

References

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Continual Model of Medium I: Algorithm for Formation of Smooth Molecular Surface
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
Continual Model of Medium II: Universal adaptive algorithm for triangulation of smooth molecular surface
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