Tools for molecular design

29. June 2023

On 21-23 June 2023, two workshops on Brain research took place at the Mathematikon, Heidelberg University: The second HBPMolSIM training workshop on Tools for Molecular Simulation of Neuronal Signaling Cascades, and the BRAVE open workshop. Both events were organized by Rebecca Wade, Giulia D’Arrigo and Stefan Richter from the Molecular and Cellular Modeling group at HITS.

In the HBPMolSIM training workshop, the participants learned more  about the molecular and subcellular simulation tools and on how they can help brain research. The workshop included training on the SDA7 and tauRAMD tools developed in the MCM group at HITS, focusing on the computation of kinetic parameters from Brownian dynamics simulations of biomolecular association and molecular dynamics simulations of protein-ligand dissociation. 

After the training workshop, the results of the  HBP BRAVE Partner project were presented in an open workshop. The BRAVE project addresses the problem of COVID-19’s impact on the brain by tackling COVID-19 brain inflammation by computer-aided molecular design. The aim of the project is to block SARS-CoV-2 mediated neurodegeneration and brain damage by inhibiting the activation of the NLRP3 inflammasome, which is responsible for neuroinflammation in several neurodegenerative conditions such as Alzheimer’s disease and long COVID-19. 

The project is a collaboration between scientists at the universities of Turin and Pavia (Italy) and the Forschungszentrum Jülich and HITS (Germany).

About HITS

HITS, the Heidelberg Institute for Theoretical Studies, was established in 2010 by physicist and SAP co-founder Klaus Tschira (1940-2015) and the Klaus Tschira Foundation as a private, non-profit research institute. HITS conducts basic research in the natural, mathematical, and computer sciences. Major research directions include complex simulations across scales, making sense of data, and enabling science via computational research. Application areas range from molecular biology to astrophysics. An essential characteristic of the Institute is interdisciplinarity, implemented in numerous cross-group and cross-disciplinary projects. The base funding of HITS is provided by the Klaus Tschira Foundation.

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