Biomolecular Simulations in the Time of COVID19, and After.

IF 1.8 4区计算机科学 Q3 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS

Computing in Science & Engineering Pub Date : 2020-11-01 Epub Date: 2020-09-15 DOI:10.1109/MCSE.2020.3024155

Rommie E Amaro, Adrian J Mulholland

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引用次数: 0

Abstract

COVID19 has changed life for people worldwide. Despite lockdowns globally, computational research has pressed on, working remotely and collaborating virtually on research questions in COVID19 and the virus it is caused by, SARS-CoV-2. Molecular simulations can help to characterize the function of viral and host proteins and have the potential to contribute to the search for vaccines and treatments. Changes in the modus operandi of research groups include broader adoption of the use of preprint servers, earlier and more open sharing of methods, models, and data, the use of social media to rapidly disseminate information, online seminars, and cloud-based virtual collaboration. Research funders and computing providers worldwide recognized the need to provide rapid and significant access to computational architectures. In this review, we discuss how the interplay of all of these factors is influencing the impact - both potential and realized - of biomolecular simulations in the fight against SARS-CoV-2.

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2019冠状病毒病及其后的生物分子模拟。

2019冠状病毒病改变了全世界人民的生活。尽管全球范围内都处于封锁状态，但计算研究仍在继续，在covid - 19及其引发的病毒SARS-CoV-2的研究问题上进行了远程工作和虚拟合作。分子模拟可以帮助表征病毒和宿主蛋白的功能，并有可能有助于寻找疫苗和治疗方法。研究小组工作方式的变化包括更广泛地采用预印本服务器，更早和更开放地共享方法、模型和数据，使用社交媒体快速传播信息，在线研讨会和基于云的虚拟协作。全世界的研究资助者和计算提供者认识到需要提供对计算架构的快速和重要的访问。在这篇综述中，我们讨论了所有这些因素的相互作用如何影响生物分子模拟在抗击SARS-CoV-2中的潜在和实现的影响。

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

Computing in Science & Engineering 工程技术-计算机：跨学科应用

CiteScore

4.20

自引率

0.00%

发文量

审稿时长

6-12 weeks

期刊介绍： Physics, medicine, astronomy -- these and other hard sciences share a common need for efficient algorithms, system software, and computer architecture to address large computational problems. And yet, useful advances in computational techniques that could benefit many researchers are rarely shared. To meet that need, Computing in Science & Engineering presents scientific and computational contributions in a clear and accessible format. The computational and data-centric problems faced by scientists and engineers transcend disciplines. There is a need to share knowledge of algorithms, software, and architectures, and to transmit lessons-learned to a broad scientific audience. CiSE is a cross-disciplinary, international publication that meets this need by presenting contributions of high interest and educational value from a variety of fields, including—but not limited to—physics, biology, chemistry, and astronomy. CiSE emphasizes innovative applications in advanced computing, simulation, and analytics, among other cutting-edge techniques. CiSE publishes peer-reviewed research articles, and also runs departments spanning news and analyses, topical reviews, tutorials, case studies, and more.