The role of long-range forces in porin channel conduction

Shela Aboud; David Marreiro; Marco Saraniti; Robert Eisenberg

doi:10.1007/s10825-005-7133-6

The role of long-range forces in porin channel conduction

Shela Aboud, David Marreiro, Marco Saraniti, Robert Eisenberg

Research output: Contribution to journal › Article › peer-review

Abstract

A fully self-consistent 3D Poisson P³M Brownian dynamics solver is used to investigate the role of the long-range electrostatic forces on the selectivity and conductivity of OmpF porin. Our simulations show that even with zero applied bias, the long-range interactions are an important component of the total potential energy. In addition, the long-range force due to mobile carriers is shown to play a role in facilitating the flow of anions through the OmpF channel by screening the effect of the negative fixed charge of the protein.

Original language	English (US)
Pages (from-to)	175-178
Number of pages	4
Journal	Journal of Computational Electronics
Volume	4
Issue number	1-2
DOIs	https://doi.org/10.1007/s10825-005-7133-6
State	Published - Apr 2005
Externally published	Yes

Keywords

Brownian dynamics
OmpF porin
PM force field

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Atomic and Molecular Physics, and Optics
Modeling and Simulation
Electrical and Electronic Engineering

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10.1007/s10825-005-7133-6

Cite this

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AU - Aboud, Shela

AU - Marreiro, David

AU - Saraniti, Marco

AU - Eisenberg, Robert

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AB - A fully self-consistent 3D Poisson P3M Brownian dynamics solver is used to investigate the role of the long-range electrostatic forces on the selectivity and conductivity of OmpF porin. Our simulations show that even with zero applied bias, the long-range interactions are an important component of the total potential energy. In addition, the long-range force due to mobile carriers is shown to play a role in facilitating the flow of anions through the OmpF channel by screening the effect of the negative fixed charge of the protein.

KW - Brownian dynamics

KW - OmpF porin

KW - PM force field

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The role of long-range forces in porin channel conduction

Abstract

Keywords

ASJC Scopus subject areas

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