Coarse-grained simulation of transmembrane peptides in the gel phase

JOURNAL OF COMPUTATIONAL PHYSICS

卷:238

Article

Al-Lehyani, Ibrahim H.^1,2  Grime, John M. A.^3,4  Bano, Matthew⁵  McKelvey, Kim⁵  Allen, Michael P.⁶ 

[1] King Abdulaziz Univ, Dept Phys, Jeddah 21413, Saudi Arabia

[2] King Abdulaziz City Sci & Technol, Natl Ctr Math & Phys, Riyadh, Saudi Arabia

[3] Univ Chicago, Dept Chem, Chicago, IL 60637 USA

[4] Argonne Natl Lab, Math & Comp Sci Div, Argonne, IL 60439 USA

[5] Univ Warwick, MOAC Doctoral Training Ctr, Coventry CV4 7AL, W Midlands, England

[6] Univ Warwick, Dept Phys, Coventry CV4 7AL, W Midlands, England

关键词: Dissipative particle dynamics;    Molecular-dynamics;    Bilayer;    Peptide;   

DOI  :  10.1016/j.jcp.2012.12.014

来源: Elsevier

【 摘 要 】

We use dissipative particle dynamics simulations, combined with parallel tempering and umbrella sampling, to investigate the potential of mean force between model transmembrane peptides in the various phases of a lipid bilayer, including the low-temperature gel phase. The observed oscillations in the effective interaction between peptides are consistent with the different structures of the surrounding lipid phases. (C) 2013 Elsevier Inc. All rights reserved.

【 授权许可】

Free