(89d) A Systematic Multiscale Coarse-Grained Model of Actin Filament Networks
AIChE Annual Meeting
Monday, November 11, 2019 - 9:00am to 9:15am
In this work, we extend the framework to systematically simulate the dynamic remodeling of actin filament networks, both in the absence and presence of ABPs such as the arp23 complex. We adopt the Ultra-Coarse-Grained (UCG) methodology where the coarse-grained (CG) models undergo stochastic transitions between different states based on CG particle conformations during the simulations. Here, the transition between states is used to mimic processes that actin subunits undergo, such as polymerization, depolymerization, nucleotide hydrolysis, binding to ABPs etc. The model is parameterized using short atomistic simulations corresponding to each state and the average transition rates are tuned to agree with known macroscopic experimental rates. Using this model, we investigate the filament assembly under varying conditions of actin and ABP concentrations. Our systematic parameterization strategy allows us to make predictions pertaining to the cooperative effects between nucleotide hydrolysis and filament network remodeling.