48 citations · 200 across the 17 of their papers we have counts for
17 papers
Continuous dielectric permittivity I: Specific features of the dielectric continuum solvation model with a position-dependent permittivity function
M. V. Basilevsky, F. V. Grigoriev, Oleg Kupervasser
We consider a modified formulation for the recently developed new approach in the continuum solvation theory (Basilevsky, M. V., Grigoriev, F. V., Nikitina, E. A., Leszczynski, J.,…
Continual Model of Medium IV: Calculation of analytical gradients for solvation energy over atomic coordinates
Oleg Kupervasser, N. E. Wanner
In the given paper we describe methods finding analytical gradients (derivatives) of solvation energy over atomic coordinates. It is made both for not polar energy and for the pola…
Continual Model of Medium II: Universal adaptive algorithm for triangulation of smooth molecular surface
Oleg Kupervasser, N. E. Wanner
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…
Continual Model of Medium III: Calculation of analytical gradients of parameters of surface meshes on the molecular surfaces over atomic coordinates
Oleg Kupervasser, N. E. Wanner
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 parame…
Continuous dielectric permittivity II: An Iterative Method for Calculating the Polar Component of the Molecular Solvation Gibbs Energy Under a Smooth Change in the Dielectric Permittivity of a Solution
F. V. Grigoriev, Oleg Kupervasser, I. P. Kikot'
An iterative method for calculating the polar component of the solvation Gibbs energy under a smooth change in dielectric permittivity, both between a substrate and a solvent and i…
Continual Model of Medium I: Algorithm for Formation of Smooth Molecular Surface
Oleg Kupervasser, N. E. Wanner
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 surfa…