TECH

Coronavirus: scientists complete simulations for supercomputer vaccine 

A group of scientists have completed massive simulations of the new coronavirus, which has already claimed the lives of thousands of people and infected almost 600 thousand worldwide, according to the Johns Hopkins Resource Center for coronavirus.
Researchers are preparing the complete digital model of all atoms of the structure of SARS-CoV-2, that is, the outer component of the coronavirus. They have already conducted tests with the first parts of the model and perfected the code on the supercomputer Frontera at the University of Texas, USA. This can help create medicines and vaccines to fight the deadly virus that causes COVID-19, reveals the publication Science Daily.
Lead author of the study and professor of chemistry and biochemistry at the University of California, Rommie Amaro, explained that at the moment her team seeks to "combine data of different resolutions into a cohesive model that can be simulated" in facilities such as Frontera.
It is estimated that this model will have approximately 200 million atoms.
From 12 to 13 March his laboratory performed molecular dynamics simulations on up to about 250 thousand processing nuclei. Full-length peak protein of SARS-CoV - 2 with glycans in Md demonstration reveals widely altered accessibility for small molecules and antibodies
"These simulations will give us new ideas of the different parts of the coronavirus needed for infection. And this interests us because, if we can understand these different characteristics, scientists will have a better opportunity to develop new drugs and understand how current drugs work and the combinations of potential remedies, " said the researcher.
"The information we get from these simulations is multifaceted and multidimensional and will be useful to first-line scientists immediately and also in the long term," Amaro concluded.
The Frontera supercomputer – the fifth most powerful supercomputer in the world – is a high-performance computer system from the US National Foundation for science.

Source: Ria Novosti