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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
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Affiliations:
- Technical University in Koˇsice
- Joint Institute for Nuclear Research
- SORS Research
- Issue: No 2.2 (2010)
- Pages: 70-75
- Section: Articles
- URL: https://journals.rudn.ru/miph/article/view/8294
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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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