Insight or illusion? Seeing inside the cell with mesoscopic simulations

Abstract

The expulsion of material from a cell by fusion of vesicles at the plasma membrane, and the entry of a virus by membrane invagination are complex membrane‐associated processes whose control is crucial to cell survival. Our ability to visualize the dynamics of such processes experimentally is limited by spatial resolution and the speed of molecular rearrangements. The increase in computing power of the last few decades enables the construction of computational tools for observing cellular processes in silico. As experiments yield increasing amounts of data on the protein and lipid constituents of the cell, computer simulations parametrized using this data are beginning to allow models of cellular processes to be interrogated in ways unavailable in the laboratory. Mesoscopic simulations retain only those molecular features that are believed to be relevant to the processes of interest. This allows the dynamics of spatially heterogeneous membranes and the crowded cytoplasmic environment to be followed at a modest computational cost. The price for such power is that the atomic detail of the constituents is much lower than in atomistic Molecular Dynamics simulations. We argue that this price is worth paying because mesoscopic simulations can generate new insight into the complex, dynamic life of a cell.