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Biomolecular simulations at the exascale: From drug design to organelles and beyond

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Kopec,  Wojciech
Research Group of Computational Biomolecular Dynamics, Max Planck Institute for Multidisciplinary Sciences, Max Planck Society;

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Matthes,  Dirk
Research Group of Computational Biomolecular Dynamics, Max Planck Institute for Multidisciplinary Sciences, Max Planck Society;

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de Groot,  Bert L.
Research Group of Computational Biomolecular Dynamics, Max Planck Institute for Multidisciplinary Sciences, Max Planck Society;

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Citation

Gapsys, V., Kopec, W., Matthes, D., & de Groot, B. L. (2024). Biomolecular simulations at the exascale: From drug design to organelles and beyond. Current Opinion in Structural Biology, 88: 102887. doi:10.1016/j.sbi.2024.102887.


Cite as: https://hdl.handle.net/21.11116/0000-000F-A145-D
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.