Adam Husar, Mariam Ordyan, Guadalupe C Garcia, Joel G Yancey, Ali S Saglam, James R Faeder, Thomas M Bartol, Mary B Kennedy, Terrence J Sejnowski
Biochemical signaling pathways in living cells are often highly organized into spatially segregated volumes, membranes, scaffolds, subcellular compartments, and organelles comprising small numbers of interacting molecules. At this level of granularity stochastic behavior dominates, well-mixed continuum approximations based on concentrations break down and a particle-based approach is more accurate and more efficient. We describe and validate a new version of the open-source MCell simulation program (MCell4), which supports generalized 3D Monte Carlo modeling of diffusion and chemical reaction of discrete molecules and macromolecular complexes in solution, on surfaces representing membranes, and combinations thereof...
April 24, 2024: PLoS Computational Biology