Title of Project: Using large-scale molecular dynamics for rational drug design
Description: Stephen Fairweather is the recipient along with Assoc. Prof. Megan O'Mara and Dr Katie Wilson, of the NCI Australasian Leadership Computing Grants COVID-19 Special Call Grant 2020. 


This research uses simulations of the around 800,000 atoms that make up a key receptor of the human body to understand exactly how the coronavirus uses it to invade human cells. It is only with high-resolution modelling that accurately replicates the true behaviours of these receptors that we can figure out where vulnerabilities in the virus’ binding process are. Targeting the interaction between the human receptors and the coronavirus binding protein might well be a useful direction for drug design. This project will produce world-first vital information about regions of the receptors that could be potential vaccine or drug targets. Using 48 processors running for 19 days for each of 64 molecular simulations, this research will spend around 13 million hours of computing time in the coming months. This amount of high-performance computing is only available on NCI’s new Gadi supercomputer.Valued at: 13 Million NCI Service Units ($600,000 AUD)Website Link: Special Announcement: ALCG COVID-19 Special Call Recipients | NCI