Role of Influenza M2 Protein Clustering on the Induced Curvature of Model Membranes

Abstract

We apply a semi-continuum model for the bending of model biological membranes with parameters obtained from molecular dynamics simulations and free energy calculations. The semi-continuum model is based on a discretization of a Helfrich-like Hamiltonian. We apply the model to membrane binding by Influenza M2. M2 plays a significant role in the process of formation of influenza virions, in addition to its better-known function as a proton channel.The scheme we introduce may be used to tackle similar problems in which clusters of proteins conspire to induce large curvatures and where standard molecular dynamics simulations, even in coarse-grained forms, are prohibitive because of the large number of particles than needs to be simulated. We present a comparison to experimental estimates of the protein coverage fraction and discuss various energy contributions to the clustering of M2 and bending of the membrane.