Dry Martini, a Coarse-Grained Force Field for Lipid Membrane Simblations with Implicit Solvent

被引:220
作者
Arnarez, Clement
Uusitalo, Jaakko J.
Masman, Marcelo F.
Ingolfsson, Helgi I.
de Jong, Djurre H.
Melo, Manuel N.
Periole, Xavier
de Vries, Alex H.
Marrink, Siewert J. [1 ]
机构
[1] Univ Groningen, Groningen Biomol Sci & Biotechnol Inst, NL-9747 AG Groningen, Netherlands
关键词
MOLECULAR-DYNAMICS SIMULATION; ACID SIDE-CHAINS; MODEL; TRANSITIONS; SOLVATION; HYDRATION; BILAYERS; OCTANOL; WATER;
D O I
10.1021/ct500477k
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
Coarse-grained (CG) models allow simulation of larger systems for longer times by decreasing the number of degrees of freedom compared with all-atom models. Here we introduce an implicit-solvent version of the popular CG Martini model, nicknamed Dry Martini. To account for the omitted solvent degrees of freedom, the nonbonded interaction matrix underlying the Martini force field was reparametrized. The Dry Martini force field reproduces relatively well a variety of lipid membrane properties such as area per lipid, bilayer thickness, bending modulus, and coexistence of liquid-ordered and disordered domains. Furthermore, we show that the new model can be applied to study membrane fusion and tether formation, with results similar to those of the standard Martini model. Membrane proteins can also be included, but less quantitative results are obtained. The absence of water in Dry Martini leads to a significant speedup for large systems, opening the way to the study of complex multicomponent membranes containing millions of lipids.
引用
收藏
页码:260 / 275
页数:16
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