Multiscale Methods for Rare Events
speaker: Radek Erban (University of Oxford)abstract: I will discuss mathematical and computational methods for spatio-temporal modelling in molecular and cell biology, including all-atom and coarse-grained molecular dynamics (MD), Brownian dynamics (BD), stochastic reaction-diffusion models and macroscopic mean-field equations. Microscopic (BD, MD) models are based on the simulation of trajectories of individual molecules and their localized interactions (for example, reactions). Mesoscopic (lattice-based) stochastic reaction-diffusion approaches divide the computational domain into a finite number of compartments and simulate the time evolution of the numbers of molecules in each compartment, while macroscopic models are often written in terms of mean-field reaction-diffusion partial differential equations (PDEs) for spatially varying concentrations. I will discuss the development, analysis and applications of multiscale or multi-resolution methods, which use (detailed) BD or MD simulations in localized regions of particular interest (in which accuracy and microscopic details are important) and a (less-detailed) coarser model in other regions in which accuracy may be traded for simulation efficiency. Applications of these multiscale methodologies to rare event modelling of intracellular processes will be presented.
timetable:
Mon 17 Sep, 16:15 - 17:00, Aula Dini
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