Frontera helped create the first realistic models of the HIV-1 capsid along with proteins, water, genetic
"We've been able to find a vulnerability in the capsid of the HIV-1 virus with the large-scale simulations and analysis we've done," said Gregory Wath, emeritus professor at the University of Chicago.
The researchers used the experimental data and developed a full-atom simulation of the molecular dynamics of the HIV-1 capsid. The simulation consisted of 100 million atoms.
The resulting image shows grooves, they appear in the process of stress and deformation. They can be used to understand where the protein lattice contracts or expands.
Groove Locations in Simulation
Such research helps to create drugs that work according to the optimal strategy and act on the weak points of the virus.
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