• Article By: Jorge Salazar, Texas Advanced Computing Center; Photo by Biophysical chemistry laboratory UD

First computer models developed through XSEDE allocations and training for deadly virus’s envelope and genome capsid

Congratulations to Juan Perilla and Alex Bryer (PhD student) on their XSEDE Science Success Story.

The scientists are hopeful this basic research into viral envelopes can help efforts to develop new HIV-1 therapeutics, as well as laying a foundation for study of other enveloped viruses such as the novel coronavirus, SARS-CoV-2.

“This work represents an investigation of the HIV-1 liposome at full-scale, and with an unprecedented level of chemical complexity,” said Alex Bryer, a PhD student in the Perilla Laboratory, Department of Chemistry and Biochemistry, University of Delaware. Bryer is the lead author of the liposome-modeling research, published January 2022 in the journal PLOS Computational Biology.

“Nothing like this has ever been simulated before.” said study co-author Juan R. Perilla, an assistant professor in the Department of Chemistry and Biochemistry, University of Delaware. “Our study wouldn’t have been possible without XSEDE resources.” said Alex Bryer, University of Delaware.