Identification of Internal Points of Macromolecular System for the Definition of the Parameters of a Poisson-Boltzmann Equation

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Abstract

Systems of overlapping spheres are widely used in macromolecular modeling, where atoms are represented by spheres. Study of geometric properties of such systems, like the surface area, the volume or the existence of internal cavities is important because of their physical applications. In this paper the cavity triangulation is applied to identify internal grid points for the numerical solution of the Poisson-Boltzmann equation describing the electrostatic potential of macromolecule.

About the authors

J Bŭsa

Technical University in Koˇsice

Email: jan.busa@tuke.sk
Technical University in Koˇsice

I Pokorn̏y

Technical University in Koˇsice

Email: imrich.pokorny@tuke.sk
Technical University in Koˇsice

E A Hayryan

Joint Institute for Nuclear Research

Email: ayrjan@jinr.ru
; Joint Institute for Nuclear Research

J Sk̆riv̏anek

SORS Research

Email: skrivanek@sors.com
SORS Research

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