Biomolecular Simulations in the Time of COVID19, and After.
Biomolecular Simulations in the Time of COVID19, and After.
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DOI：
10.1109/mcse.2020.3024155
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发表时间：
2020-11
影响因子：
2.1
通讯作者：
Mulholland AJ
中科院分区：
文献类型：
--
作者：
Amaro RE;Mulholland AJ
COVID19改变了世界各地人们的生活。尽管在全球范围内被封锁，但计算研究仍在继续，远程工作，并在COVID19及其引起的SARS-CoV-2病毒的研究问题上进行虚拟协作。分子模拟可以帮助描述病毒和宿主蛋白的功能，并有可能为寻找疫苗和治疗方法做出贡献。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。世界各地的研究资助者和计算提供商认识到需要提供对计算体系结构的快速和重要访问。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方面的影响--包括潜在的和已实现的影响。
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.