The first complete atomic model of a novel coronavirus created

The first complete atomic model of a novel coronavirus created
The first complete atomic model of a novel coronavirus created
Anonim

American scientists have prepared the first version of a full three-dimensional model of the coronavirus. To do this, they calculated the atomic structure of its shell using a supercomputer. The article of scientists was published by the scientific journal ACS Central Science.

“These models will help us understand which parts of the coronavirus play an important role in how it enters human cells. If we uncover these secrets of SARS-CoV-2, scientists will have a better chance of developing new drugs for COVID-19. they will be able to understand how existing drugs work, said Rommy Amaro, professor at the University of California at San Diego (USA) and one of the authors of the work.

The first data of this kind were obtained by biologists from the University of Texas at Austin and the National Institute of Allergy and Infectious Diseases (USA) back in mid-February this year, when they managed to decipher the exact three-dimensional structure of those virus envelope proteins that are directly involved in cell infection.

This important part of the virus, as Amaro notes, is only a small part of its protein coat. A single particle SARS-CoV-2, as shown by the calculations of scientists, consists of about two hundred million atoms. Therefore, the virus is very difficult to study both with the help of particle accelerators, which can take pictures with atomic resolution, and with the help of supercomputers, which "stitch" these pictures into a three-dimensional image.

Additional problems, she said, were also caused by the fact that images of all components of the virus envelope were obtained not in one, but in different laboratories and with different resolutions. Therefore, the scientists had to spend a lot of time combining the data and preparing the first full-fledged model, ready for rendering on the Frontera supercomputer.

These calculations, according to Amaro, began about two weeks ago. In the near future, scientists plan to obtain a full three-dimensional image of what a single viral particle looks like and how it works. Scientists hope that such images and results of calculations will help to understand whether there are other ways of penetration of the virus into cells, in addition to the receptors ACE2 and CD147.

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