BEGIN:VCALENDAR VERSION:2.0 PRODID:-//Talks.cam//talks.cam.ac.uk// X-WR-CALNAME:Talks.cam BEGIN:VEVENT SUMMARY:From molecular dynamics to Brownian dynamics - Radek Erban (Univer sity of Oxford) DTSTART:20160620T134500Z DTEND:20160620T143000Z UID:TALK66510@talks.cam.ac.uk CONTACT:INI IT DESCRIPTION:I will discuss methods for spatio-temporal modelling in molecu lar and cell biology\, including all-atom and coarse-grained molecular dy namics (MD) and stochastic reaction-diffusion models\, with the aim of de veloping and analysing multiscale methods which use MD simulations in par ts of the computational domain and (less-detailed) stochastic reaction-di ffusion approaches in the remainder of the domain. The main goal of this multiscale methodology is to use a detailed modelling approach in localiz ed regions of particular interest (in which accuracy and microscopic deta ils are important) and a less detailed model in other regions in which ac curacy may be traded for simulation efficiency. Applications using all-at om MD include intracellular dynamics of ions and ion channels. Applicatio ns using coarse-grained MD include protein binding to receptors on the ce llular membrane\, where modern stochastic reaction-diffusion simulators o f 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 t o the membrane.

References:
[1] Radek Erban\, "Coupling all- atom molecular dynamics simulations of ions in water with Brownian dynami cs"\, Proceedings of the Royal Society A\, Volume 472\, Number 2186\, 201 50556 (2016)
[2] Radek Erban\, "From molecular dynamics to Brownian d ynamics"\, Proceedings of the Royal Society A\, Volume 470\, Number 2167\ , 20140036 (2014)

Related Links LOCATION:Seminar Room 1\, Newton Institute END:VEVENT END:VCALENDAR