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

J Bŭsa; Буша Ян; I Pokorn̏y; Покорны Имрих; E A Hayryan; Айрян Эдик Арташович; J Sk̆riv̏anek; Скрживанек Ярослав

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

Authors: Bŭsa J¹, Pokorn̏y I¹, Hayryan EA², Sk̆riv̏anek J³
Affiliations:
1. Technical University in Koˇsice
2. Joint Institute for Nuclear Research
3. SORS Research
Issue: No 2.2 (2010)
Pages: 70-75
Section: Articles
URL: https://bakhtiniada.ru/2658-4670/article/view/328875
ID: 328875

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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.