Computational Modeling of Realistic Cell Membranes

• Published in: Chemical reviews Vol. 119; no. 9; pp. 6184 - 6226
• Main Authors: Marrink, Siewert J, Corradi, Valentina, Souza, Paulo C.T, Ingólfsson, Helgi I, Tieleman, D. Peter, Sansom, Mark S.P
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 08-05-2019
• Subjects: BASIC BIOLOGICAL SCIENCES; Cell Membrane - chemistry; Cell Membrane - metabolism; Cell Membrane - ultrastructure; Cell membranes; Computation; Computer simulation; Humans; Lipid Bilayers - chemistry; Lipid Bilayers - metabolism; Lipids; Mathematical models; Membrane Lipids - chemistry; Membrane Lipids - metabolism; Membrane Proteins - chemistry; Membrane Proteins - metabolism; Membranes; Models, Biological; Molecular dynamics; Molecular Dynamics Simulation; Organelles; Review; Simulation; State-of-the-art reviews
• ISSN: 0009-2665; 1520-6890
• DOI: 10.1021/acs.chemrev.8b00460

Cell membranes contain a large variety of lipid types and are crowded with proteins, endowing them with the plasticity needed to fulfill their key roles in cell functioning. The compositional complexity of cellular membranes gives rise to a heterogeneous lateral organization, which is still poorly understood. Computational models, in particular molecular dynamics simulations and related techniques, have provided important insight into the organizational principles of cell membranes over the past decades. Now, we are witnessing a transition from simulations of simpler membrane models to multicomponent systems, culminating in realistic models of an increasing variety of cell types and organelles. Here, we review the state of the art in the field of realistic membrane simulations and discuss the current limitations and challenges ahead.