[HTML][HTML] Multiscale biomolecular simulations in the exascale era

D Carrasco-Busturia, E Ippoliti, S Meloni… - Current Opinion in …, 2024 - Elsevier
… the immense computational power of exascale computing … prospects of multiscale biomolecular
simulations on exascale … and high-performance multiscale simulation framework with the …

Magnetic reconnection in the era of exascale computing and multiscale experiments

H Ji, W Daughton, J Jara-Almonte, A Le… - Nature Reviews …, 2022 - nature.com
… , reconnecting current sheets is one possible multiscale solution for bridging this vast range
of … In conjunction with these efforts, we anticipate that the coming era of exascale computing, …

The landscape of exascale research: A data-driven literature analysis

S Heldens, P Hijma, BV Werkhoven… - ACM Computing …, 2020 - dl.acm.org
… identifying and overcoming the challenges of the exascale era. In this work, we present … in
exascale computing. We use a three-stage approach in which we (1) discuss various exascale

[HTML][HTML] From digital hype to analogue reality: Universal simulation beyond the quantum and exascale eras

PV Coveney, RR Highfield - Journal of Computational Science, 2020 - Elsevier
… In the exascale era, we will combine models of the human … Multiscale computing is now
widespread but, although the … the most of future exascale and quantum computers. Uncertainty …

Preparing sparse solvers for exascale computing

H Anzt, E Boman, R Falgout… - … of the Royal …, 2020 - royalsocietypublishing.org
… , multi-physics and multi-scale simulations, especially as we target exascale platforms.
This … Exascale Computing project towards providing sparse solvers for exascale computing

[HTML][HTML] Roadmap on electronic structure codes in the exascale era

V Gavini, S Baroni, V Blum, DR Bowler… - … and Simulation in …, 2023 - iopscience.iop.org
… As we enter the exascale era, exciting new opportunities to increase simulation numbers, …
challenges and leveraging the opportunities presented by the advent of exascale computing. …

[HTML][HTML] How exascale computing can shape drug design: A perspective from multiscale QM/MM molecular dynamics simulations and machine learning-aided …

G Rossetti, D Mandelli - Current Opinion in Structural Biology, 2024 - Elsevier
… The advent of the exascale era brings an opportunity to develop high-throughput in silico
pipelines combining traditional approaches and data-driven methods with more rigorous QM/…

Embracing exascale computing in nucleic acid simulations

J Li, Y Zhou, SJ Chen - Current Opinion in Structural Biology, 2024 - Elsevier
… The continued evolution of these architectures promises to address current scaling
challenges and further enhance our computational capabilities in the exascale era. …

Fostering discoveries in the era of exascale computing: How the next generation of supercomputers empowers computational and experimental biophysics alike

MCR Melo, RC Bernardi - Biophysical Journal, 2023 - cell.com
… One particular challenge for the exascale era that is already being addressed today is the
integration of quantum mechanical/molecular mechanical (QM/MM) calculations to classical …

Sunway supercomputer architecture towards exascale computing: analysis and practice

J Gao, F Zheng, F Qi, Y Ding, H Li, H Lu, W He… - Science China …, 2021 - Springer
exascale computing. This paper first analyzes the main requirements of exascale computing
on the aspects of the parallel computing … are moving towards multi-scale, strong nonlinear …