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


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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