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Updated: May 12, 2026

Biosensor-based High Throughput Biopanning and Bioinformatics Analysis Strategy for the Global Validation of Drug-protein Interactions
Published on: December 1, 2020
Biomolecular simulations at the exascale: From drug design to organelles and beyond
Vytautas Gapsys1, Wojciech Kopec2, Dirk Matthes3
1Computational Chemistry, Janssen Research & Development, Turnhoutseweg 30, Beerse 2340, Belgium. Electronic address: https://twitter.com/VytasGapsys.
Abstract:
The rapid advancement in computational power available for research offers to bring not only quantitative improvements, but also qualitative changes in the field of biomolecular simulation. Here, we review the state of biomolecular dynamics simulations at the threshold to exascale resources becoming available. Both developments in parallel and distributed computing will be discussed, providing a perspective on the state of the art of both. A main focus will be on obtaining binding and conformational free energies, with an outlook to macromolecular complexes and (sub)cellular assemblies.
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