Multiscale simulations unveil molecular mechanisms that shape brain plasticity

1. August 2022

New publication on multiscale molecular simulations to investigate adenylyl cyclase-based signaling in the brain, together with colleagues collaborating in the Human Brain Project (HBP)

Representation of the structure of one cytoplasmic domain of the AC enzymes, bound to a subunit of the stimulatory G protein. (Picture: HBP)

Scientists of the Human Brain Project (HBP), among them HITS researcher Rebecca Wade,  have used simulation tools to uncover molecular mechanisms of a family of enzymes that is key to processes related to brain plasticity and learning. Their results, published in WIREs Computational Molecular Science, provide insights into the dynamics between so-called adenylyl cyclase enzymes and the proteins that regulate their activity.

With their study, a collaboration between nine institutions from six countries, the authors present a proof of principle showing how using different molecular simulation techniques on a single enzyme and its regulators provides a detailed picture of its function – which would be difficult or impossible to obtain by empirical research.

See more in the HBP press release

Publication: https://wires.onlinelibrary.wiley.com/doi/10.1002/wcms.1623

About HITS

The Heidelberg Institute for Theoretical Studies (HITS) was established in 2010 by the 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 sciences, mathematics and computer science, with a focus on the processing, structuring, and analyzing of large amounts of complex data and the development of computational methods and software. The research fields range from molecular biology to astrophysics. The shareholders of HITS are the HITS-Stiftung, which is a subsidiary of the Klaus Tschira Foundation, Heidelberg University and the Karlsruhe Institute of Technology (KIT). HITS also cooperates with other universities and research institutes and with industrial partners. The base funding of HITS is provided by the HITS Stiftung with funds received from the Klaus Tschira Foundation. The primary external funding agencies are the Federal Ministry of Education and Research (BMBF), the German Research Foundation (DFG), and the European Union.

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