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Lessons Learned from Responsive Molecular Dynamics Studies of the COVID-19 Virus
Event Type
Workshop
Tags
Applications
Big Data
Computational Science
Data Analytics
Emerging Technologies
Extreme Scale Comptuing
Machine Learning and Artificial Intelligence
Registration Categories
W
TimeFriday, 19 November 20219:20am - 9:40am CST
Location240-241-242
DescriptionOver 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.
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