Journal article
(Original article)


GroPBS: Fast Solver for Implicit Electrostatics of Biomolecules.


Publication Details
Author(s): Bertelshofer F, Sun L, Greiner G, Böckmann R
Publication year: 2015
Volume: 3
Pages range: 186
ISSN: 2296-4185
Language: English

Abstract

Knowledge about the electrostatic potential on the surface of biomolecules or biomembranes under physiological conditions is an important step in the attempt to characterize the physico-chemical properties of these molecules and, in particular, also their interactions with each other. Additionally, knowledge about solution electrostatics may also guide the design of molecules with specified properties. However, explicit water models come at a high computational cost, rendering them unsuitable for large design studies or for docking purposes. Implicit models with the water phase treated as a continuum require the numerical solution of the Poisson-Boltzmann equation (PBE). Here, we present a new flexible program for the numerical solution of the PBE, allowing for different geometries, and the explicit and implicit inclusion of membranes. It involves a discretization of space and the computation of the molecular surface. The PBE is solved using finite differences, the resulting set of equations is solved using a Gauss-Seidel method. It is shown for the example of the sucrose transporter ScrY that the implicit inclusion of a surrounding membrane has a strong effect also on the electrostatics within the pore region and, thus, needs to be carefully considered, e.g., in design studies on membrane proteins.



How to cite
APA: Bertelshofer, F., Sun, L., Greiner, G., & Böckmann, R. (2015). GroPBS: Fast Solver for Implicit Electrostatics of Biomolecules. Frontiers in bioengineering and biotechnology, 3, 186. https://dx.doi.org/10.3389/fbioe.2015.00186

MLA: Bertelshofer, Franziska, et al. "GroPBS: Fast Solver for Implicit Electrostatics of Biomolecules." Frontiers in bioengineering and biotechnology 3 (2015): 186.

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