ArticleWiley interdisciplinary reviews. Computational molecular science2022
Pre-exascale HPC approaches for molecular dynamics simulations. Covid-19 research: A use case.
Article in Wiley interdisciplinary reviews. Computational molecular science, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
What it found
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Who cites it
9 citing papers in PubMed.
- Accelerating molecular dynamics simulations using fast Ewald summation with prolates.Nature communications · 2026Article
- Accelerating structural dynamics through integrated research informatics.Structural dynamics (Melville, N.Y.) · 2025Article
- Hierarchical Extended Linkage Method (HELM)'s Deep Dive into Hybrid Clustering Strategies.Journal of chemical information and modeling · 2025Article
- GPU Accelerated Hybrid Particle-Field Molecular Dynamics: Multi-Node/Multi-GPU Implementation and Large-Scale Benchmarks of the OCCAM Code.Journal of computational chemistry · 2025Article
- Embracing exascale computing in nucleic acid simulations.Current opinion in structural biology · 2024Review
- Using interactive Jupyter Notebooks and BioConda for FAIR and reproducible biomolecular simulation workflows.PLoS computational biology · 2024Article
- A new paradigm for molecular dynamics databases: the COVID-19 database, the legacy of a titanic community effort.Nucleic acids research · 2024Article
- Mesoscale simulations: An indispensable approach to understand biomembranes.Biophysical journal · 2023Review
- Pre-exascale HPC approaches for molecular dynamics simulations. Covid-19 research: A use case.Wiley interdisciplinary reviews. Computational molecular science · 2022Article
Corrections and comments
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Authors and funding
11 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Exascale computing has been a dream for ages and is close to becoming a reality that will impact how molecular simulations are being performed, as well as the quantity and quality of the information derived for them. We review how the biomolecular simulations field is anticipating these new architectures, making emphasis on recent work from groups in the BioExcel Center of Excellence for High Performance Computing. We exemplified the power of these simulation strategies with the work done by the HPC simulation community to fight Covid-19 pandemics. This article is categorized under:Data Science > Computer Algorithms and ProgrammingData Science > Databases and Expert SystemsMolecular and Statistical Mechanics > Molecular Dynamics and Monte-Carlo Methods.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the Socratic graph.