MARTINI Coarse-Grained Model of Triton TX-100 in Pure DPPC Monolayer and Bilayer Interfaces

被引：19

作者：

Pizzirusso, Antonio ^{[1
]}

De Nicola, Antonio ^{[1
]}

Milano, Giuseppe ^{[1
]}

机构：

[1] Univ Salerno, Dipartimento Chim & Biol, Via Giovanni Paolo 2, I-84084 Salerno, Italy

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2016年 / 120卷 / 16期

关键词：

MOLECULAR-DYNAMICS SIMULATIONS; PARTICLE MESH EWALD; NONIONIC SURFACTANT; FORCE-FIELD; PHASE-TRANSITIONS; PHOSPHATIDYLCHOLINE MONOLAYERS; DETERGENT SOLUBILIZATION; MEMBRANE-PROTEINS; LIPID MONOLAYERS; DOMAIN FORMATION;

D O I：

10.1021/acs.jpcb.6b00646

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 coarse-grained MARTINI model of Triton TX-100 has been validated by direct comparison of the experimental and calculated area increase in pure DPPC lipid bilayers and monolayers at water/air interfaces in the presence of surfactant and by comparison of electron density profiles calculated with more detailed atomistic models based on the CHARMM force field. Bilayer simulations have been performed and compared with monolayers and with atomistic models. The validated CG model has been employed to study the phase separation of TX-100 molecules in lipid bilayers and the effect of the lipid bilayer curvature.

引用

页码：3821 / 3832

页数：12

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