Multiscale simulations of heterogeneous model membranes.
This review will focus on computer modeling aimed at providing insights into the existence, structure, size, and thermodynamic stability of localized domains in membranes of heterogeneous composition. Modeling the lateral organization within a membrane is problematic due to the relatively slow lateral diffusion rate for lipid molecules so that microsecond or longer time scales are needed to fully model the formation and stability of a raft in a membrane. Although atomistic simulations currently are not able to reach this scale, they can provide data on the intermolecular forces and correlations that are involved in lateral organization. These data can be used to define coarse grained models that are capable of predictions of lateral organization in membranes. In this paper, we review modeling efforts that use interaction data from MD simulations to construct coarse grained models for heterogeneous bilayers. In this review we will discuss MD simulations done with the aim of gaining the information needed to build accurate coarse-grained models. We will then review some of the coarse-graining work, emphasizing modeling that has resulted from or has a basis in atomistic simulations.
Department of Physics, University of South Florida, Tampa, FL 33620, USA.
Sagar A
SA
Pandit
H Larry
HL
Scott
D002462:Cell Membrane / Q000737:chemistry* / Q000502:physiology*; D003198:Computer Simulation; D008051:Lipid Bilayers / Q000737:chemistry; D021962:Membrane Microdomains / Q000737:chemistry / Q000502:physiology; D008567:Membranes, Artificial; D008958:Models, Molecular; D008962:Models, Theoretical; D013816:Thermodynamics
D008051:Lipid Bilayers; D008567:Membranes, Artificial