Ab initio study of phospholipid headgroups: GPE and GPC

被引：6

作者：

Li, W ^{[1
]}

Lagowski, JB ^{[1
]}

机构：

[1] Mem Univ Newfoundland, Dept Phys & Phys Oceanog, St Johns, NF A1B 3X7, Canada

来源：

CHEMISTRY AND PHYSICS OF LIPIDS | 1999年 / 103卷 / 1-2期

基金：

加拿大自然科学与工程研究理事会;

关键词：

phospholipid; headgroups; ab initio; structure; conformation; energy;

D O I：

10.1016/S0009-3084(99)00105-X

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

A systematic conformational study of the stable headgroup structures for phospholipid single molecule using five model compounds: CH3PO4-CH3, CH3CH2PO4-CH2CH3, CH3CH2PO4-CH2CH2NH3+, glycerophosphorylethanolamine (GPE) and glycerophosphorylcholine (GPC) is presented. The conformational potential energy surface was searched for local minima using the rigid-rotor approximation. Fully geometry optimized structures were then obtained using the molecular orbital program Gaussian 92. The standard 3-21G* basis set was employed in most calculations. The conformational energy differences for the rotations around the C-O and P-O bonds were determined to be in the range of 3-6 kJ/mol. It was found that structural parameters for isolated compounds agree reasonably well with the crystallographic data. The variation of geometrical parameters with the increasing size of the model compound is also discussed. Phospholipid structural parameters such as molecular area, thickness of the headgroup and dipole moments are estimated. (C) 1999 Elsevier Science Ireland Ltd. All rights reserved.

引用

页码：137 / 160

页数：24

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