Towards automated conceptualization and accelerated knowledge discovery in molecular dynamics
The worldwide amount of data produced by molecular dynamics simulations rises exponentially, whereas the capacities for interpretation and interrelation remain expert-based and grow substantially slower. A promising idea is to unify data storage, representation and relation through advanced reduced models that encode the essential dynamical and geometrical features of the processes under consideration. The project intends to start the development of a first software platform based on a generalized database of MD time series and offering advanced interactive techniques for statistical and time series analysis and visualization. Further information is available in the detailed project description.
Bio Computing Group, Department of Mathematics, Free University of Berlin (Christof Schütte, Illia Horenko, Evelyn Dittmer, Eike Meerbach)
Microsoft Research Ltd., Cambridge, UK (MSRC Contract No. 2005-042)