title: Computational 'microscopy' of cellular membranes.
abstract: Computational 'microscopy' refers to the use of computational resources to simulate the dynamics of a molecular system. Tuned to cell membranes, this computational 'microscopy' technique is able to capture the interplay between lipids and proteins at a spatio-temporal resolution that is unmatched by other methods. Recent advances allow us to zoom out from individual atoms and molecules to supramolecular complexes and subcellular compartments that contain tens of millions of particles, and to capture the complexity of the crowded environment of real cell membranes. This Commentary gives an overview of the main concepts of computational 'microscopy' and describes the state-of-the-art methods used to model cell membrane processes. We illustrate the power of computational modelling approaches by providing a few in-depth examples of large-scale simulations that move up from molecular descriptions into the subcellular arena. We end with an outlook towards modelling a complete cell in silico.
authors.affiliation: Groningen Biomolecular Sciences and Biotechnology Institute & Zernike Institute for Advanced Materials, University of Groningen, Nijenborgh 7, Groningen 9747 AG, The Netherlands.
authors.forename: Helgi I
authors.initials: HI
authors.lastname: Ingólfsson
authors.affiliation: Groningen Biomolecular Sciences and Biotechnology Institute & Zernike Institute for Advanced Materials, University of Groningen, Nijenborgh 7, Groningen 9747 AG, The Netherlands.
authors.forename: Clément
authors.initials: C
authors.lastname: Arnarez
authors.affiliation: Groningen Biomolecular Sciences and Biotechnology Institute & Zernike Institute for Advanced Materials, University of Groningen, Nijenborgh 7, Groningen 9747 AG, The Netherlands.
authors.forename: Xavier
authors.initials: X
authors.lastname: Periole
authors.affiliation: Groningen Biomolecular Sciences and Biotechnology Institute & Zernike Institute for Advanced Materials, University of Groningen, Nijenborgh 7, Groningen 9747 AG, The Netherlands s.j.marrink@rug.nl.
authors.forename: Siewert J
authors.initials: SJ
authors.lastname: Marrink
mesh_terms: D000818:Animals; D002462:Cell Membrane / Q000502:physiology / Q000648:ultrastructure*; D006801:Humans; D008563:Membrane Lipids / Q000737:chemistry; D008565:Membrane Proteins / Q000737:chemistry / Q000648:ultrastructure; D056004:Molecular Dynamics Simulation
chemical_list: D008563:Membrane Lipids; D008565:Membrane Proteins
keywords: Coarse-graining; Lipid bilayers; Membrane proteins; Molecular dynamics; Multiscaling; Simulations