Things at Temple have taken an unexpected turn as the global coronavirus pandemic continues to affect all our lives. All classes have moved online and non-essential personnel have been asked to leave campus. Many of our communities are on “lockdown” to enforce social distancing as a measure to prevent the spread of the virus.
At the same time, our lab has embarked on some exciting efforts to use our expertise in biomolecular simulation to help fight COVID-19.
Our lab helps to run Folding@home (http://foldingathome.org), a distributed computing platform enabling us to perform massively parallel simulations. Now, our Folding@home research consortium is focusing efforts on simulating many of the COVID-19 viral proteins that have been recently solved, to inform new drug discovery efforts. The outpouring of support for Folding@home’s fight against COVID-19 has been truly overwhelming, expanding the number of participants by ten-fold, and making Folding@home now the largest supercomputer in the world with > 470 petaFLOPS of processing power.
What can we do with this enormous computing power? Specifically, the Voelz Lab has been working with an international team of researchers to computationally screen potential inhibitors of the COVID-19 protease. Timely high-throughput crystallization work by Diamond Light Source XChem project and the Frank von Delft group at University of Oxford have identified drug fragments that bind the protease, and now the race is on to use these initial hits to drive computational prioritization of compounds to synthesize. Our group, in collaboration with the Chodera Lab and the COVID Moonshot initiative are gearing up to screen tens of thousands of compounds using free energy perturbation calculations. The best of these will be synthesized.
If you want to know how you can contribute by helping at running simulations at home, visit: http://foldingathome.org
If you are a medicinal or computational chemist and would like to submit inhibitor designs for the Moonshot team to synthesize, see: https://covid.postera.ai/covid
If you would like to donate money towards making and testing chemical compounds against COVID-19, visit https://www.gofundme.com/f/covidmoonshot .