For the first time, scientists have identified the precise atomic structure of the HIV capsid, which is the container of viral genes the virus inserts into human immune cells. This discovery, which was aided by the massively powerful Blue Waters supercomputer at the University of Illinois, Urbana-Champaign, may help in the development of new HIV therapies that would attack the capsid. Since this would be a novel approach to fighting HIV, such therapies would hold the promise of being effective for those who are resistant to other classes of drugs. The findings made the cover of the May 30 issue of the journal Nature.

After using Blue Waters’ computational power to aid in defining the atomic structure of the capsid, the University of Illinois teams ran a simulation through the computer of how the capsid would behave in organic situations. According to investigator Klaus Schulten, a physics professor at the university, the supercomputer is 20 to 50 times more powerful in its computational abilities than the computer his team relied upon only a year before. Such power was necessary to help understand the relatively large capsid, which is composed of some 3 million protein atoms.

These findings and the capacity of Blue Waters have opened the door for drug developers to better understand how their agents are interacting with the capsid, so they can tailor the drug molecules accordingly. The Illinois research team will next pursue such drug therapies in their simulations.

To read the study abstract, click here.

To read a release on the paper, click here.

To watch a YouTube video discussing the findings, click here.