Conformation and Orientation of Phospholipid Molecule in Pure Phospholipid Monolayer During Compressing

doi:10.1016/S1004-9541(13)60456-5

摘要/Abstract

摘要： On the basis of energy conservation law and surface pressure isotherm, the conformation energy changes of dipalmitoylphosphatidylcholine (DPPC) and dipalmitoylphosphatidylglycerol (DPPG) in pure phospholipid monolayer at the air/water interface during compression are derived. The optimized conformations of phospholipids at absolute freedom state are simulated by Gaussian 98 software. Based on following assumptions: (1) the conformation energy change is mainly caused by the rotation of one special bond; (2) the atoms of glycerol near the water surface are active; (3) the rotation is motivated by hydrogen-bond action; (4) the rotation of bond is inertial, one simplified track of conformational change is suggested and the conformations of DPPC and DPPG at different states are determined by the plots of conformation energy change vs. dihedral angle. The thickness of the simulated phospholipid monolayer is consistent with published experimental result. According to molecular areas at different states, the molecular orientations in the compressing process are also developed.

关键词: dipalmitoylphosphatidylcholine, dipalmitoylphosphatidylglycerol, phospholipid monolayer, conformation, orientation

Abstract: On the basis of energy conservation law and surface pressure isotherm, the conformation energy changes of dipalmitoylphosphatidylcholine (DPPC) and dipalmitoylphosphatidylglycerol (DPPG) in pure phospholipid monolayer at the air/water interface during compression are derived. The optimized conformations of phospholipids at absolute freedom state are simulated by Gaussian 98 software. Based on following assumptions: (1) the conformation energy change is mainly caused by the rotation of one special bond; (2) the atoms of glycerol near the water surface are active; (3) the rotation is motivated by hydrogen-bond action; (4) the rotation of bond is inertial, one simplified track of conformational change is suggested and the conformations of DPPC and DPPG at different states are determined by the plots of conformation energy change vs. dihedral angle. The thickness of the simulated phospholipid monolayer is consistent with published experimental result. According to molecular areas at different states, the molecular orientations in the compressing process are also developed.

Key words: dipalmitoylphosphatidylcholine, dipalmitoylphosphatidylglycerol, phospholipid monolayer, conformation, orientation

薛为岚, 王丹, 曾作祥, 高雪超. Conformation and Orientation of Phospholipid Molecule in Pure Phospholipid Monolayer During Compressing[J]. Chinese Journal of Chemical Engineering, 2013, 21(2): 177-184.

XUE Weilan, WANG Dan, ZENG Zuoxiang, GAO Xuechao. Conformation and Orientation of Phospholipid Molecule in Pure Phospholipid Monolayer During Compressing[J]. Chin.J.Chem.Eng., 2013, 21(2): 177-184.

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