skip to content

From molecular dynamics to Brownian dynamics

Presented by: 
Radek Erban
Monday 20th June 2016 - 14:45 to 15:30
INI Seminar Room 1
I will discuss methods for spatio-temporal modelling in molecular and cell biology, including all-atom and coarse-grained molecular dynamics (MD) and stochastic reaction-diffusion models, with the aim of developing and analysing multiscale methods which use MD simulations in parts of the computational domain and (less-detailed) stochastic reaction-diffusion approaches in the remainder of the domain. The main goal of this multiscale methodology is to use a detailed modelling approach in localized regions of particular interest (in which accuracy and microscopic details are important) and a less detailed model in other regions in which accuracy may be traded for simulation efficiency. Applications using all-atom MD include intracellular dynamics of ions and ion channels. Applications using coarse-grained MD include protein binding to receptors on the cellular membrane, where modern stochastic reaction-diffusion simulators of intracellular processes can be used in the bulk and a ccurately coupled with a (more detailed) MD model of protein binding which is used close to the membrane.

[1] Radek Erban, "Coupling all-atom molecular dynamics simulations of ions in water with Brownian dynamics", Proceedings of the Royal Society A, Volume 472, Number 2186, 20150556 (2016)
[2] Radek Erban, "From molecular dynamics to Brownian dynamics", Proceedings of the Royal Society A, Volume 470, Number 2167, 20140036 (2014)

Related Links
The video for this talk should appear here if JavaScript is enabled.
If it doesn't, something may have gone wrong with our embedded player.
We'll get it fixed as soon as possible.
University of Cambridge Research Councils UK
    Clay Mathematics Institute London Mathematical Society NM Rothschild and Sons