Perspective: Computational modeling of accurate cellular membranes with molecular resolution

摘要

Modeling lipid bilayers using molecular simulations has progressed from short simulations of single-component lipids to currently having the ability to model complex cellular membranes with nearly 100 different lipid types on a mu s time scale. This perspective article presents a review of how the chemical physics field has provided insight into the structure and dynamics of accurate cellular membrane models. A short review of lipid force fields is presented, and how lower-resolution models can allow for assemblies and time scales not attainable with all-atom models. Key examples on membranes that mimic the lipid diversity seen in nature are provided for all-atom and coarse-grained lipid force fields. The article concludes with an outlook for the field on where there exist certain challenges (lipid diversity and leaflet concentration asymmetry) over the next several years. This is an exciting time to be a researcher in the field of modeling cellular membranes with ultimate goals to model not just an accurate cell membrane but in the future modeling a whole cell. Published by AIP Publishing.