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DY: Fachverband Dynamik und Statistische Physik

DY 58: Poster: Nonlinear Dynamics; Pattern Formation; Networks; Delay Systems; Synchronization

DY 58.1: Poster

Donnerstag, 19. März 2020, 15:00–18:00, P1C

Studying free energy landscapes of peptides with neural networks — •Simon Lemcke and Thomas Speck — Institute of Physics, Mainz , Germany

Molecular dynamics simulations generate high dimensional data. A recurrent challenge in computational sciences is to perform a dimensionality reduction and to identify the relevant collective variables. Here we employ EncoderMap, which is a variational autoencoder type of neural network, to perform a structure-based reduction to a low-dimensional latent space for a short peptide. We then investigate the suitability of this latent space as collective variables in terms of the free energy and the conformational dynamics.