Multiscale simulations of protein-facilitated membrane remodeling.
Protein-facilitated shape and topology changes of cell membranes are crucial for many biological processes, such as cell division, protein trafficking, and cell signaling. However, the inherently multiscale nature of membrane remodeling presents a considerable challenge for understanding the mechanisms and physics that drive this process. To address this problem, a multiscale approach that makes use of a diverse set of computational and experimental techniques is required. The atomistic simulations provide high-resolution information on protein-membrane interactions. Experimental techniques, like electron microscopy, on the other hand, resolve high-order organization of proteins on the membrane. Coarse-grained (CG) and mesoscale computational techniques provide the intermediate link between the two scales and can give new insights into the underlying mechanisms. In this Review, we present the recent advances in multiscale computational approaches established in our group. We discuss various CG and mesoscale approaches in studying the protein-mediated large-scale membrane remodeling.
Department of Chemistry, The James Franck Institute, Institute for Biophysical Dynamics, and Computation Institute, The University of Chicago, Chicago, IL 60637, USA.
Aram
A
Davtyan
Department of Chemistry, The James Franck Institute, Institute for Biophysical Dynamics, and Computation Institute, The University of Chicago, Chicago, IL 60637, USA; The Rockefeller University, 1230 York Ave, New York, NY 10065, USA.
Mijo
M
Simunovic
Department of Chemistry, The James Franck Institute, Institute for Biophysical Dynamics, and Computation Institute, The University of Chicago, Chicago, IL 60637, USA. Electronic address: gavoth@uchicago.edu.
Gregory A
GA
Voth
D000818:Animals; D002462:Cell Membrane / Q000378:metabolism*; D003198:Computer Simulation; D006801:Humans; D008565:Membrane Proteins / Q000502:physiology*; D008854:Microscopy, Electron
D008565:Membrane Proteins
BAR proteins; Coarse-grained simulations; Membrane remodeling; Mesoscale simulations; Molecular dynamics