Assessing the Credibility of VDAC Structure with Molecular Dynamics Simulation Approach

Chem. J. Chinese Universities ›› 2011, Vol. 32 ›› Issue (2): 327.

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Assessing the Credibility of VDAC Structure with Molecular Dynamics Simulation Approach

SUN Tie-Dong, ZHAO Xi, HUANG Xu-Ri*

State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130061, China

Received:2010-09-02 Revised:2010-11-15 Online:2010-02-10 Published:2011-02-23
Contact: HUANG Xu-Ri E-mail:huangxr@mail.jlu.edu.cn
Supported by:
国家自然科学基金(批准号： 21073075)资助.

Abstract

Abstract: Voltage dependent anion-selective channel (VDAC) is a vital protein family. This protein family is located in outer membrane of mitochondria. It is responsible for the trafficking of metabolites between cytosol and the intermembrane space of mitochondria. In order to cast light on understanding the regulation mechanism of VDAC molecule, we performed molecular dynamics simulations on human VDAC I (hVDAC1) molecule with or without additional electric field. However, the results show little effect of electric field on hVDAC1's essential motion and ion permeability. The dominant motion mode is still the horizontal movement of N-terminal α-helix in the β-barrel of hVDAC1. Considering published experiment results and the debate on the credibility of published 3D structure of VDAC, we speculate that the published VDAC structure may not be the native structure of in vivo VDAC molecules.

Key words: VDAC, permeability, molecular dynamics simulation

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SUN Tie-Dong, ZHAO Xi, HUANG Xu-Ri*. Assessing the Credibility of VDAC Structure with Molecular Dynamics Simulation Approach[J]. Chem. J. Chinese Universities, 2011, 32(2): 327.

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Assessing the Credibility of VDAC Structure with Molecular Dynamics Simulation Approach

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