Simulating Protein-Mediated Membrane Remodeling at Multiple Scales

  • Mijo SimunovicEmail author
  • Gregory A. Voth


The reshaping of the cell membrane is integral in many important cellular pathways, such as division, immune response, infection, trafficking, and communication. This process is generally modeled by considering lipid membranes to be thin elastic sheets that resist bending and stretching deformations. However, biological membranes are much more complex, as the macroscopically observed behavior of the membrane is deeply connected to the underlying atomic-level interactions between proteins and lipids. Computational methods can be developed to tackle this complex and innately multiscale phenomenon, as they can model the behavior at both the molecular and the macroscopic levels. In this chapter, we discuss the general mechanisms of membrane curvature generation and computational tools developed and applied to study this problem. We focus especially on finite-temperature simulation methods that are designed to model the complex behavior of the system. We review recent efforts in multiscale simulation designed to study the large-scale membrane reshaping by proteins.


BAR proteins Multiscale simulations Coarse-grained simulations Mesoscopic simulations Membrane curvature Lipid model Computational modeling 


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© Springer Nature Switzerland AG 2018

Authors and Affiliations

  1. 1.Department of Chemistry, Institute for Biophysical Dynamics, and James Franck InstituteThe University of ChicagoChicagoUSA

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