Produced the first open-source all-atom model of the Kovid-19 ‘spike’ protein

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London: Scientists have produced the first open-source all-atom model of a full-length spike protein of novel coronaviruses that facilitates its entry into host cells, an advance that helps accelerate the Kovid-19 vaccine and antiviral drug development Can do. The “spike” or S protein of the SARS-CoV-2 virus, which causes Kovid-19, facilitates viral entry into host cells according to researchers, including those at the University of Cambridge in the UK.
The S protein is the main target of vaccine and antiviral drug development, he said.
Described in the Journal of Physical Chemistry B, CHARMM-GUI is a program that simulates complex biomolecular systems simple, precisely and quickly.
Vonnapil Im, a professor at the University of Leh in the US, described it as a “computational microscope” that enables scientists to understand molecular-level interactions that cannot be seen in any other way.
“Our models are the first full-glycosylated full-length SARS-CoV-2 spike (S) protein models available to other scientists,” said Im, who developed the program.
According to Im, scientists can use the model to conduct innovative and novel simulation research for the prevention and treatment of Kovid-19.
Researchers first modeled the missing amino acid residues, and then other missing domains.
They also modeled all possible glycans (or carbohydrates) associated with the S protein.
These glycans inhibit antibody recognition, making it difficult to develop a vaccine.
The researchers also created a viral membrane mechanism of an S protein for molecular dynamics simulations.

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