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Int. J. Mol. Sci. 2013, 14(4), 7702-7715; doi:10.3390/ijms14047702

A Molecular Dynamics Study of the Structural and Dynamical Properties of Putative Arsenic Substituted Lipid Bilayers

1
Department of Chemistry, National Central University, Jhong-Li City, Tao-Yuan County 32001, Taiwan
2
Department of Chemistry, Brawijaya University, Jl. Veteran, Malang 65145, Indonesia
*
Author to whom correspondence should be addressed.
Received: 1 March 2013 / Revised: 23 March 2013 / Accepted: 29 March 2013 / Published: 9 April 2013
(This article belongs to the Special Issue Computational Modelling of Biological Membranes)
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Abstract

Cell membranes are composed mainly of phospholipids which are in turn, composed of five major chemical elements: carbon, hydrogen, nitrogen, oxygen, and phosphorus. Recent studies have suggested the possibility of sustaining life if the phosphorus is substituted by arsenic. Although this issue is still controversial, it is of interest to investigate the properties of arsenated-lipid bilayers to evaluate this possibility. In this study, we simulated arsenated-lipid, 1-palmitoyl-2-oleoyl-sn-glycero-3-arsenocholine (POAC), lipid bilayers using all-atom molecular dynamics to understand basic structural and dynamical properties, in particular, the differences from analogous 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine, (POPC) lipid bilayers. Our simulations showed that POAC lipid bilayers have distinct structural and dynamical properties from those of native POPC lipid bilayers. Relative to POPC lipid bilayers, POAC lipid bilayers have a more compact structure with smaller lateral areas and greater order. The compact structure of POAC lipid bilayers is due to the fact that more inter-lipid salt bridges are formed with arsenate-choline compared to the phosphate-choline of POPC lipid bilayers. These inter-lipid salt bridges bind POAC lipids together and also slow down the head group rotation and lateral diffusion of POAC lipids. Thus, it would be anticipated that POAC and POPC lipid bilayers would have different biological implications.
Keywords: arsenic-loving life; arsenated-lipid; lipid bilayers; molecular dynamics arsenic-loving life; arsenated-lipid; lipid bilayers; molecular dynamics
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MDPI and ACS Style

Tsai, H.-H.G.; Lee, J.-B.; Huang, J.-M.; Juwita, R. A Molecular Dynamics Study of the Structural and Dynamical Properties of Putative Arsenic Substituted Lipid Bilayers. Int. J. Mol. Sci. 2013, 14, 7702-7715.

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