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IPM
30
YEARS OLD

“School of Nano-Sciences”

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Paper   IPM / Nano-Sciences / 15102
School of Nano Science
  Title:   Simulation of the effect of an external GHz electric field on the potential energy profile of Ca2+ ions in the selectivity filter of the CaVAb channel
  Author(s): 
1.  Jamal Adiban
2.  Yousef Jamali
3.  Hashem Rafii-Tabar
  Status:   Published
  Journal: Proteins: Structure, Function and Bioinformatics
  No.:  4
  Vol.:  86
  Year:  2018
  Pages:   414
  Supported by:  IPM
  Abstract:
CaV channels are transmembrane proteins that mediate and regulate ions fluxes across cell membranes, and they are activated in response to action potentials to allow Ca2+ influx. Since ion channels are composed of charge or polar groups, an external alternating electric field may affect the ion-selective membrane transport and the performance of the channel. In this paper, we have investigated the effect of an external GHz electric field on the dynamics of calcium ions in the selectivity filter of the CaVAb channel. Molecular dynamics (MD) simulations and the potential of mean force (PMF) calculations were carried out, via the umbrella sampling method, to determine the free energy profile of Ca2+ ions in the CaVAb channels in presence and absence of external field. Exposing CaVAb channel to 1, 2, 3, 4 and 5 GHz electric fields increases the depth of the potential energy well and this may result in an increase in the affinity and strength of Ca2+ ions to binding sites in selectivity filter the channel. This increase of strength of Ca2+ ions binding in the selectivity filter may interrupt the mechanism of Ca2+ ion conduction, and leads to a reduction of Ca2+ ion permeation through the CaVAb channel. This article is protected by copyright.

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