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Computer Simulations of Membrane Protein Folding: Structure and Dynamics

Physics Department, National Taiwan Normal University, Taipei, Taiwan, Republic of China

Correspondence: Address reprint requests to Chi-Ming Chen, 88 Sec. 4 Ting-Chou Rd., Taipei, Taiwan, 11718. Tel.: 886-2-86638109; E-mail: cchen{at}phy.ntnu.edu.tw.

A lattice model of membrane proteins with a composite energy function is proposed to study their folding dynamics and native structures using Monte Carlo simulations. This model successfully predicts the seven helix bundle structure of sensory rhodopsin I by practicing a three-stage folding. Folding dynamics of a transmembrane segment into a helix is further investigated by varying the cooperativity in the formation of helices for both random folding and assisted folding. The chain length dependence of the folding time of a hydrophobic segment to a helical state is studied for both free and anchored chains. An unusual length dependence in the folding time of anchored chains is observed.

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				D.-M. Ou, C.-C. Chen, and C.-M. Chen Contact-Induced Structure Transformation in Transmembrane Prion Propagation Biophys. J., April 15, 2007; 92(8): 2704 - 2710. [Abstract] [Full Text] [PDF]