Pre-exascale HPC approaches for molecular dynamics simulations. Covid-19 research: A use case

IF 16.8 2区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Wiley Interdisciplinary Reviews: Computational Molecular Science Pub Date : 2022-05-30 DOI:10.1002/wcms.1622

Mi?osz Wieczór, Vito Genna, Juan Aranda, Rosa M. Badia, Josep Lluís Gelpí, Vytautas Gapsys, Bert L. de Groot, Erik Lindahl, Martí Municoy, Adam Hospital, Modesto Orozco

引用次数: 1

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.

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用于分子动力学模拟的前百亿亿次高性能计算方法。Covid-19研究:一个用例

百亿亿次计算多年来一直是一个梦想，并且即将成为现实，它将影响分子模拟的执行方式，以及由此获得的信息的数量和质量。我们回顾了生物分子模拟领域是如何预测这些新架构的，重点介绍了BioExcel高性能计算卓越中心的团队最近的工作。通过高性能计算模拟社区为抗击Covid-19大流行所做的工作，我们展示了这些模拟策略的强大功能。本文分类如下:

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Wiley Interdisciplinary Reviews: Computational Molecular Science CHEMISTRY, MULTIDISCIPLINARY-MATHEMATICAL & COMPUTATIONAL BIOLOGY

CiteScore

28.90

自引率

1.80%

发文量

审稿时长

6-12 weeks

期刊介绍： Computational molecular sciences harness the power of rigorous chemical and physical theories, employing computer-based modeling, specialized hardware, software development, algorithm design, and database management to explore and illuminate every facet of molecular sciences. These interdisciplinary approaches form a bridge between chemistry, biology, and materials sciences, establishing connections with adjacent application-driven fields in both chemistry and biology. WIREs Computational Molecular Science stands as a platform to comprehensively review and spotlight research from these dynamic and interconnected fields.