Lessons Learned from Responsive Molecular Dynamics Studies of the COVID-19 Virus.
Proc UrgentHPC 2021 (2021)
; 2021: 1-10, 2021 Nov.
Article
in English
| MEDLINE | ID: covidwho-1705928
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.
Full text:
Available
Collection:
International databases
Database:
MEDLINE
Type of study:
Qualitative research
Language:
English
Journal:
Proc UrgentHPC 2021 (2021)
Year:
2021
Document Type:
Article
Affiliation country:
UrgentHPC54802.2021.00006
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