Priv.-Doz. Dr. Konstantin Fackeldey

Member of Working Group Modeling, Simulation and Optimization in Science

TU Berlin Institut für Mathematik
Straße des 17. Juni 136
10623 Berlin
+49 (0) 30 03031424924
fackeldey@math.tu-berlin.de
Website


Research focus

Numerical Mathematics
Markov State Models
Mathematical Molecular Design

Projects as a project leader

  • CH19

    Estimating Dynamics of Macromolecular Systems by Low Rank Approximation Techn

    Priv.-Doz. Dr. Konstantin Fackeldey / Prof. Dr. Frank Noé / Prof. Dr. Reinhold Schneider / Hao Wu

    Project heads: Priv.-Doz. Dr. Konstantin Fackeldey / Prof. Dr. Frank Noé / Prof. Dr. Reinhold Schneider / Hao Wu
    Project members: -
    Duration: 01.06.2017 - 31.12.2018
    Status: running
    Located at: Freie Universität Berlin / Technische Universität Berlin

    Description

    The dynamics of a molecular system can be described by the propagation of probabilities. The project aims at estimating coarse grained models of probability densities for molecular dynamics (MD) by nonlinear projections from a high dimensional space onto a low dimensional space. Molecular processes such as protein kinetics from all-atom simulations and the like suffer from the high dimensionality of the underlying space. To overcome this, projections from the high dimensional space onto a low dimensional space have been introduced, such that the system can be described on a coarser scale by using less degrees of freedom. In the present project we apply low rank tensor approximations, to tackle the curse of dimensions. We will use Observable Operator models (OOM) to estimate the dynamics using data from short time simulation.