Geometrical effects of phospholipid olefinic bonds on the structure and dynamics of membranes: A molecular dynamics study

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题名:	Geometrical effects of phospholipid olefinic bonds on the structure and dynamics of membranes: A molecular dynamics study
作者:	蔡惠旭;Tsai, Hui-Hsu Gavin;Lee, Jian-Bin;Li, Hung-Sheng;Hou, Tsai-Yi;Chu, Wen-Yuan;Shen, Po-Chuan;Chen, Ying-Yu;Tan, Chun-Jui;Hu, Jia-Cheng;Chiu, Chih-Chiang
贡献者:	理學院化學學系
关键词:	Acylation;Diffusion;Dimyristoylphosphatidylcholine - chemistry;Geometrical effect of olefinic bond;Lipid Bilayers;Membrane Microdomains - chemistry;Membrane packing effect;Micro-domain;Molecular Dynamics Simulation;Molecular Structure;Oleic Acids - chemistry;Phosphatidylcholines - chemistry;Static Electricity;Structure-Activity Relationship;Trans-phospholipid
日期:	2015-01-01
上传时间:	2026-04-21 14:32:45 (UTC+8)
出版者:	Elsevier;Netherlands: Elsevier B.V
摘要:	摘要： The trans isomers of fatty acids are found in human adipose tissue. These isomers have been linked with deleterious health effects (e.g., coronary artery disease). In this study, we performed molecular dynamics simulations to investigate the structures and dynamic properties of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphatidylcholine (POPC) and 1-palmitoyl-2-elaidoyl sn-glycero-3-phosphatidylcholine (PEPC) lipid bilayers. The geometry of the olefinic bond and membrane packing effects significantly influenced the conformations and dynamics of the two CC single bonds adjacent to the olefinic bond. For the PEPC lipid, the two CC single bonds adjacent to the olefinic bond adopted mainly nonplanar skew–trans and planar cis–trans motifs; although the cis conformation featured relatively strong steric repulsion, it was stabilized through membrane packing because its planar structure is more suitable for membrane packing. Moreover, membrane packing effects stabilized the planar transition state for conformational conversion to a greater extent than they did with the nonplanar transition state, thereby affecting the dynamics of conformational conversion. The rotational motions of the first neighboring CC single bonds were much faster than those of typical saturated CC single bonds; in contrast, the rotational motions of the second neighboring CC single bonds were significantly slower than those of typical saturated torsion angles. The packing of PEPC lipids is superior to that of POPC lipids, leading to a smaller area per lipid, a higher order parameter and a smaller diffusion coefficient. The distinct properties of POPC and PEPC lipids result in PEPC lipids forming microdomains within a POPC matrix. [Display omitted] •The trans olefinic bonds of phospholipids induce planar cis conformational motifs.•Membrane packing stabilizes the planar conformations of trans phospholipids.•Membrane packing stabilizes planar transition states of conformational conversion.•Good packing of PEPC lipid bilayers also arises from planar cis conformations.•The PEPC lipids form micro-domains within the POPC matrix. 其他題名： Biochim Biophys Acta 出版者： Netherlands: Elsevier B.V 出版日期： 2015-05-01 出處： Biochimica et Biophysica Acta (BBA) - Biomembranes, 2015-05, Vol.1848 (5), p.1234-1247 資源來源： Elsevier ScienceDirect Journals Complete 版權： 2015 Elsevier B.V. 版權： Copyright © 2015 Elsevier B.V. All rights reserved. 識別號： ISSN: 0005-2736 識別號： ISSN: 0006-3002 識別號： EISSN: 1879-2642 識別號： DOI: 10.1016/j.bbamem.2015.02.016 識別號： PMID: 25732027
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