@inproceedings{045262723c9f446c90647ed60dbe8541,
title = "Lessons Learned from Responsive Molecular Dynamics Studies of the COVID-19 Virus",
abstract = "Over the past 18 months, the need to perform atomic detail molecular dynamics simulations of the SARS-CoV-2 virion, its spike protein, and other structures related to the viral infection cycle has led biomedical researchers worldwide to urgently seek out all available biomolecular structure information, appropriate molecular modeling and simulation software, and the necessary computing resources to conduct their work. We describe our experiences from several COVID-19 research collaborations and the challenges they presented in terms of our molecular modeling software development and support efforts, our laboratory's local computing environment, and our scientists' use of non-traditional HPC hardware platforms such as public clouds for large scale parallel molecular dynamics simulations.",
keywords = "COVID-19, Interactive Computing, Molecular Dynamics Simulation, Remote Visualization, SARS-CoV-2",
author = "Hardy, {David J.} and Stone, {John E.} and Barry Isralewitz and Emad Tajkhorshid",
note = "Publisher Copyright: {\textcopyright} 2021 IEEE.; 3rd IEEE/ACM International Workshop on HPC for Urgent Decision Making, UrgentHPC 2021 ; Conference date: 19-11-2021",
year = "2021",
doi = "10.1109/UrgentHPC54802.2021.00006",
language = "English (US)",
series = "Proceedings of UrgentHPC 2021: 3rd International Workshop on HPC for Urgent Decision Making, Held in conjunction with SC 2021: The International Conference for High Performance Computing, Networking, Storage and Analysis",
publisher = "Institute of Electrical and Electronics Engineers Inc.",
pages = "1--10",
booktitle = "Proceedings of UrgentHPC 2021",
address = "United States",
}