Computer Simulations of a Heterogeneous Membrane with Enhanced Sampling Techniques
Abstract
Computational determination of the equilibrium state of heterogeneous phospholipid mem-branes is a significant challenge. We wish to explore the rich phase diagram of these multi-component systems. However, the diffusion and mixing times in membranes are long com-pared to typical times of computer simulations. To speed up the relaxation times, advanced simulation methods are used. We evaluate the combination of enhanced sampling tech-niques such as MDAS (Molecular Dynamics with Alchemical Steps) and MC-MD (Monte Carlo with Molecular Dynamics) with a coarse-grained model of membranes (Martini) to re-duce the number of steps and force evaluations that are needed to reach equilibrium. We illustrate a significant gain compared to straightforward Molecular Dynamics of the Martini model by factors between three to ten. The combination is a useful tool to enhance the study of phase separation and the formation of domains in biological membranes.
Cite
@article{arxiv.2005.08348,
title = {Computer Simulations of a Heterogeneous Membrane with Enhanced Sampling Techniques},
author = {Yevhen K. Cherniavskyi and Arman Fathizadeh and Ron Elber and D. Peter Tieleman},
journal= {arXiv preprint arXiv:2005.08348},
year = {2020}
}