Computer simulation studies of amphiphilic interfaces

被引:27
作者
Bandyopadhyay, S [1 ]
Tarek, M
Klein, ML
机构
[1] Univ Penn, Ctr Mol Modeling, Philadelphia, PA 19104 USA
[2] Univ Penn, Dept Chem, Philadelphia, PA 19104 USA
基金
美国国家科学基金会;
关键词
D O I
10.1016/S1359-0294(98)80067-8
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
Computer simulation has emerged as a powerful probe for analysing the behavior of amphiphilic systems. The past year has seen several novel applications, which have given important insights into the nature of the water/amphiphile interface as well as the behavior of amphiphiles at different liquid/vapor, liquid/liquid and liquid/solid interfaces. This review focuses on surfactants and lipids where simulations have revealed for the first time an atomistic level description of not only the hydration of polar head groups but also the comportment of the hydrophobic tails.
引用
收藏
页码:242 / 246
页数:5
相关论文
共 38 条
[1]   MOLECULAR-DYNAMICS SIMULATION OF THE ORTHOBARIC DENSITIES AND SURFACE-TENSION OF WATER [J].
ALEJANDRE, J ;
TILDESLEY, DJ ;
CHAPELA, GA .
JOURNAL OF CHEMICAL PHYSICS, 1995, 102 (11) :4574-4583
[2]   THEORY AND COMPUTER-SIMULATIONS OF SOLVATION AND CHEMICAL-REACTIONS AT LIQUID INTERFACES [J].
BENJAMIN, I .
ACCOUNTS OF CHEMICAL RESEARCH, 1995, 28 (05) :233-239
[3]   Computer simulation of a DPPC phospholipid bilayer: Structural changes as a function of molecular surface area [J].
Feller, SE ;
Venable, RM ;
Pastor, RW .
LANGMUIR, 1997, 13 (24) :6555-6561
[4]   Molecular dynamics simulation of unsaturated lipid bilayers at low hydration: Parameterization and comparison with diffraction studies [J].
Feller, SE ;
Yin, DX ;
Pastor, RW ;
MacKerell, AD .
BIOPHYSICAL JOURNAL, 1997, 73 (05) :2269-2279
[5]   The ''new'' science of ''complex fluids'' [J].
Gelbart, WM ;
BenShaul, A .
JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (31) :13169-13189
[6]  
GIERULA PM, 1997, J PHYS CHEM A, V101, P3677
[7]   Ordering of interfacial water molecules at the charged air/water interface observed by vibrational sum frequency generation [J].
Gragson, DE ;
McCarty, BM ;
Richmond, GL .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1997, 119 (26) :6144-6152
[8]   Surfactant/water interactions at the air/water interface probed by vibrational sum frequency generation [J].
Gragson, DE ;
McCarty, BM ;
Richmond, GL .
JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (34) :14272-14275
[9]   GRAND-CANONICAL MONTE-CARLO SIMULATIONS OF A STOCKMAYER FLUID IN A SLIT MICROPORE [J].
HAN, KK ;
CUSHMAN, JH ;
DIESTLER, DJ .
MOLECULAR PHYSICS, 1993, 79 (03) :537-545
[10]   H-2 NUCLEAR-MAGNETIC-RESONANCE ORDER-PARAMETER PROFILES SUGGEST A CHANGE OF MOLECULAR SHAPE FOR PHOSPHATIDYLCHOLINES CONTAINING A POLYUNSATURATED ACYL-CHAIN [J].
HOLTE, LL ;
PETER, SA ;
SINNWELL, TM ;
GAWRISCH, K .
BIOPHYSICAL JOURNAL, 1995, 68 (06) :2396-2403