HEAD GROUP AND CHAIN BEHAVIOR IN BIOLOGICAL-MEMBRANES - A MOLECULAR-DYNAMICS COMPUTER-SIMULATION

被引:55
作者
ROBINSON, AJ
RICHARDS, WG
THOMAS, PJ
HANN, MM
机构
[1] UNIV OXFORD, PHYS CHEM LAB, OXFORD OX1 3QZ, ENGLAND
[2] GLAXO GRP RES LTD, RES & DEV, WARE, HERTS, ENGLAND
[3] GLAXO GRP RES LTD, RES & DEV, GREENFORD, MIDDX, ENGLAND
关键词
D O I
10.1016/S0006-3495(94)80720-9
中图分类号
Q6 [生物物理学];
学科分类号
071011 ;
摘要
A computer-modeled hydrated bilayer model of the lipid 2,3-dimyristoyl-D-glycero-1-phosphorylcholine in the L(alpha), phase was built. Particular care was taken in building the starting structure with the inclusion of structural detail reported in experiments on the L(alpha) phase. Molecular dynamics simulations using the molecular dynamics and energy refinement program AMBER 3.1 force field with an optimized parameters for liquid simulation parameter set were run to study the motions and conformations of the lipid molecules and characterize the behavior and structure of the head groups and the hydrocarbon lipid chains. Although the head groups were observed to show great flexibility, certain head-group torsion combinations appeared favored. The observed tilt of the lipid chains is discussed and is consistent with previous experimental findings. Motion of the lipid chains is shown to be correlated with those chains immediately surrounding, but correlation with chains more distant varies with time.
引用
收藏
页码:2345 / 2354
页数:10
相关论文
共 71 条
[1]   CONFORMATIONAL-ANALYSIS OF THE POLAR HEAD GROUP IN PHOSPHATIDYLCHOLINE BILAYERS - A STRUCTURAL-CHANGE INDUCED BY CATIONS [J].
AKUTSU, H ;
NAGAMORI, T .
BIOCHEMISTRY, 1991, 30 (18) :4510-4516
[2]   DIRECT DETERMINATION BY RAMAN-SCATTERING OF THE CONFORMATION OF THE CHOLINE GROUP IN PHOSPHOLIPID-BILAYERS [J].
AKUTSU, H .
BIOCHEMISTRY, 1981, 20 (26) :7359-7366
[3]  
Allen M.P., 1987, COMPUTER SIMULATION
[4]   COMPUTER-SIMULATION OF A PHOSPHOLIPID MONOLAYER-WATER SYSTEM - THE INFLUENCE OF LONG-RANGE FORCES ON WATER-STRUCTURE AND DYNAMICS [J].
ALPER, HE ;
BASSOLINO, D ;
STOUCH, TR .
JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (12) :9798-9807
[5]   THE LIMITING BEHAVIOR OF WATER HYDRATING A PHOSPHOLIPID MONOLAYER - A COMPUTER-SIMULATION STUDY [J].
ALPER, HE ;
BASSOLINOKLIMAS, D ;
STOUCH, TR .
JOURNAL OF CHEMICAL PHYSICS, 1993, 99 (07) :5547-5559
[6]   SOLUTE DIFFUSION IN LIPID BILAYER-MEMBRANES - AN ATOMIC-LEVEL STUDY BY MOLECULAR-DYNAMICS SIMULATION [J].
BASSOLINOKLIMAS, D ;
ALPER, HE ;
STOUCH, TR .
BIOCHEMISTRY, 1993, 32 (47) :12624-12637
[7]   MOLECULAR-DYNAMICS WITH COUPLING TO AN EXTERNAL BATH [J].
BERENDSEN, HJC ;
POSTMA, JPM ;
VANGUNSTEREN, WF ;
DINOLA, A ;
HAAK, JR .
JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (08) :3684-3690
[8]   COMPUTER-SIMULATION OF A WATER MEMBRANE INTERFACE [J].
BERKOWITZ, ML ;
RAGHAVAN, K .
LANGMUIR, 1991, 7 (06) :1042-1044
[9]   CONFORMATION-DEPENDENT RAMAN BANDS OF PHOSPHOLIPID SURFACES .3. HEAD GROUP ORTHO-PHOSPHATE STRETCHING VIBRATIONS [J].
BICKNELLBROWN, E ;
BROWN, KG ;
PERSON, WB .
JOURNAL OF RAMAN SPECTROSCOPY, 1982, 12 (02) :180-189
[10]   MOLECULAR-DYNAMICS SIMULATION OF A DENSE MODEL BILAYER OF CHAIN MOLECULES WITH FIXED HEAD GROUPS [J].
BISWAS, A ;
SCHURMANN, BL .
JOURNAL OF CHEMICAL PHYSICS, 1991, 95 (07) :5377-5386