Molecular characterization of gel and liquid-crystalline structures of fully hydrated POPC and POPE bilayers

被引:109
作者
Leekumjorn, Sukit [1 ]
Sum, Amadeu K. [1 ]
机构
[1] Virginia Polytech Inst & State Univ, Dept Chem Engn, Blacksburg, VA 24061 USA
关键词
D O I
10.1021/jp0686339
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Molecular dynamics simulations were used for a comprehensive study of the structural properties of monounsaturated POPC and POPE bilayers in the gel and liquid-crystalline state at a number of temperatures, ranging from 250 to 330 K. Though the chemical structures of POPC and POPE are largely similar (choline versus ethanolamine headgroup), their transformation processes from a gel to a liquid-crystalline state are contrasting. In the similarities, the lipid tails for both systems are tilted below the phase transition and become more random above the phase transition temperature. The average area per lipid and bilayer thickness were found less sensitive to phase transition changes as the unsaturated tails are able to buffer reordering of the bilayer structure, as observed from hysteresis loops in annealing simulations. For POPC, changes in the structural properties such as the lipid tail order parameter, hydrocarbon trans-gauche isomerization, lipid tail tilt-angle, and level of interdigitation identified a phase transition at about 270 K. For POPE, three temperature ranges were identified, in which the lower one (270-280 K) was associated with a pre-transition state and the higher (290-300 K) with the post-transition state. In the pre-transition state, there was a significant increase in the number of gauche arrangements formed along the lipid tails. Near the main transition (280-290 K), there was a lowering of the lipid order parameters and a disappearance of the tilted lipid arrangement. In the post-transition state, the carbon atoms along the lipid tails became less hindered as their density profiles showed uniform distributions. This study also demonstrates that atomistic simulations of current lipid force fields are capable of capturing the phase transition behavior of lipid bilayers, providing a rich set of molecular and structural information at and near the main transition state.
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收藏
页码:6026 / 6033
页数:8
相关论文
共 60 条
[11]   Beneficial effect of intracellular trehalose on the membrane integrity of dried mammalian cells [J].
Chen, T ;
Acker, JP ;
Eroglu, A ;
Cheley, S ;
Bayley, H ;
Fowler, A ;
Toner, ML .
CRYOBIOLOGY, 2001, 43 (02) :168-181
[12]   INCORPORATION OF SURFACE-TENSION INTO MOLECULAR-DYNAMICS SIMULATION OF AN INTERFACE - A FLUID-PHASE LIPID BILAYER-MEMBRANE [J].
CHIU, SW ;
CLARK, M ;
BALAJI, V ;
SUBRAMANIAM, S ;
SCOTT, HL ;
JAKOBSSON, E .
BIOPHYSICAL JOURNAL, 1995, 69 (04) :1230-1245
[13]   PHYSICAL-PROPERTIES OF MEMBRANE LIPIDS - BIOLOGICAL RELEVANCE AND REGULATION [J].
CRONAN, JE ;
GELMANN, EP .
BACTERIOLOGICAL REVIEWS, 1975, 39 (03) :232-256
[14]   PARTICLE MESH EWALD - AN N.LOG(N) METHOD FOR EWALD SUMS IN LARGE SYSTEMS [J].
DARDEN, T ;
YORK, D ;
PEDERSEN, L .
JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (12) :10089-10092
[15]   Redistribution of phosphatidylethanolamine at the cleavage furrow of dividing cells during cytokinesis [J].
Emoto, K ;
Kobayashi, T ;
Yamaji, A ;
Aizawa, H ;
Yahara, I ;
Inoue, K ;
Umeda, M .
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 1996, 93 (23) :12867-12872
[16]   MOLECULAR-DYNAMICS SIMULATION OF A HYDRATED PHOSPHOLIPID-BILAYER [J].
ESSEX, JW ;
HANN, MM ;
RICHARDS, WG .
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY OF LONDON SERIES B-BIOLOGICAL SCIENCES, 1994, 344 (1309) :239-260
[17]   A SMOOTH PARTICLE MESH EWALD METHOD [J].
ESSMANN, U ;
PERERA, L ;
BERKOWITZ, ML ;
DARDEN, T ;
LEE, H ;
PEDERSEN, LG .
JOURNAL OF CHEMICAL PHYSICS, 1995, 103 (19) :8577-8593
[18]   A comprehensive classification system for lipids [J].
Fahy, E ;
Subramaniam, S ;
Brown, HA ;
Glass, CK ;
Merrill, AH ;
Murphy, RC ;
Raetz, CRH ;
Russell, DW ;
Seyama, Y ;
Shaw, W ;
Shimizu, T ;
Spener, F ;
van Meer, G ;
VanNieuwenhze, MS ;
White, SH ;
Witztum, JL ;
Dennis, EA .
JOURNAL OF LIPID RESEARCH, 2005, 46 (05) :839-861
[19]   Lessons of slicing membranes:: Interplay of packing, free area, and lateral diffusion in phospholipid/cholesterol bilayers [J].
Falck, E ;
Patra, M ;
Karttunen, M ;
Hyvönen, MT ;
Vattulainen, I .
BIOPHYSICAL JOURNAL, 2004, 87 (02) :1076-1091
[20]  
Fantini Jacques, 2002, Expert Rev Mol Med, V4, P1, DOI 10.1017/S1462399402005392