Molecular dynamics simulation of lipid bilayers with GROMOS96:: Application of surface tension

被引：29

作者：

Chandrasekhar, I ^{[1
]}

Bakowies, D ^{[1
]}

Glättli, A ^{[1
]}

Hünenberger, P ^{[1
]}

Pereira, C ^{[1
]}

Van Gunsteren, WF ^{[1
]}

机构：

[1] ETH Honggerberg, Phys Chem Lab, CH-8093 Zurich, Switzerland

来源：

MOLECULAR SIMULATION | 2005年 / 31卷 / 08期

关键词：

molecular dynamics simulation; GROMOS96; DPPC; lipid bilayer membrane; surface tension;

D O I：

10.1080/08927020500134243

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：

The GROMOS96 force fields 45A3 and 53A5, when applied to dipalmitoylphosphatidylcholine ( DPPC) membranes, have a tendency to result in a reduced area per lipid in constant pressure simulations. The application of surface tension is effective in increasing the area per lipid, a measure of the phase of the membrane, but only if the area is already close to the experimental range. Therefore the surface tension cannot compensate for strong inadequacies in the force- field parameters. The behaviour of the 45A3 force field from long NPn gamma T simulations of tens of nanoseconds is analysed over a range of different surface tensions. Comparisons are made with the corresponding NP(n)AT simulations.

引用

页码：543 / 548

页数：6

共 34 条

[1] Structure and dynamics of interfacial water in an Lα phase lipid bilayer from molecular dynamics simulations [J].

Åman, K ;

Lindahl, E ;

Edholm, O ;

Håkansson, P ;

Westlund, PO .

BIOPHYSICAL JOURNAL, 2003, 84 (01) :102-115

[2]

Berendsen H. J. C., 1981, Intermolecular Forces, P331, DOI [10.1007/978-94-015-7658, DOI 10.1007/978-94-015-7658]

[3] 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

[4] Molecular dynamics simulations of a fluid bilayer of dipalmitoylphosphatidylcholine at full hydration, constant pressure, and constant temperature [J].

Berger, O ;

Edholm, O ;

Jahnig, F .

BIOPHYSICAL JOURNAL, 1997, 72 (05) :2002-2013

[5] Simulating the physiological phase of hydrated DPPC bilayers: The ester moiety [J].

Chandrasekhar, I ;

Oostenbrink, C ;

van Gunsteren, WF .

SOFT MATERIALS, 2004, 2 (01) :27-45

[6] A consistent potential energy parameter set for lipids: dipalmitoylphosphatidylcholine as a benchmark of the GROMOS96 45A3 force field [J].

Chandrasekhar, I ;

Kastenholz, M ;

Lins, RD ;

Oostenbrink, C ;

Schuler, LD ;

Tieleman, DP ;

van Gunsteren, WF .

EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS, 2003, 32 (01) :67-77

[7] A comparison of the potential energy parameters of aliphatic alkanes: molecular dynamics simulations of triacylglycerols in the alpha phase [J].

Chandrasekhar, I ;

van Gunsteren, WF .

EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS, 2002, 31 (02) :89-101

[8]

Chandrasekhar I, 2001, CURR SCI INDIA, V81, P1325

[9] 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

[10] On simulating lipid bilayers with an applied surface tension: Periodic boundary conditions and undulations [J].

Feller, SE ;

Pastor, RW .

BIOPHYSICAL JOURNAL, 1996, 71 (03) :1350-1355

← 1 2 3 4 →