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Conference Agenda

Overview and details of the sessions of this conference. Please select a date or location to show only sessions at that day or location. Please select a single session for detailed view (with abstracts and downloads if available).

Session Overview

Session

YRM4: Modelling, simulation and data-driven analysis of molecular systems

Time:

Monday, 15/Mar/2021:

5:00pm - 7:00pm

Session Chair: Feliks Nüske

Location: Z004
https://uni-kassel.zoom.us/my/zgamm04

External Resource: https://uni-kassel.zoom.us/my/zgamm04

Presentations

5:00pm - 5:20pm

Discovery of complex reaction coordinates in autonomous artificial intelligence-guided computer simulations

R. Covino¹, H. Jung¹, G. Hummer^1,2

¹Department of Theoretical Biophysics, Max Planck Institute of Biophysics, Frankfurt am Main,Germany; ²Institute of Biophysics, Goethe-University, Frankfurt am Main, Germany

5:20pm - 5:40pm

Parareal algorithm in the context of Molecular Dynamics

U. Sharma¹, F. Legoll², T. Lelièvre³

¹Freie Universität Berlin; ²Ecole des Ponts ParisTech; ³Ecole des Ponts ParisTech

5:40pm - 6:00pm

The role of the lag time in spectral estimation for Markov processes

E. H. Thiede¹, R. J. Webber², D. Dow¹, A. R. Dinner¹, J. Weare²

¹University of Chicago, United States of America; ²Courant Institute of Mathematical Sciences, New York University, United States of America

6:00pm - 6:20pm

Tensor-based EDMD for the Koopman analysis of high-dimensional systems

F. Nüske¹, P. Gelß², S. Klus², C. Clementi³

¹Universität Paderborn, Germany; ²Freie Universität Berlin, Germany; ³Rice University, USA

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