Tuesday, May 6, 2014

Protease variants paper is out

Our methodology to find in a stochastic way variants for HIV-1 protease is finally published! You can read it and download it through this link.

The residues located by our methodology as the most apt to be changed, so as to bind better the new peptide substrate. Check out the paper to learn more.

The work behind this paper has been long and painful, but hopefully worth it. But that's no news, most papers are born that way.
The algorithm we used is based on PyRosetta, a Python interpreter to Rosetta. Structures were further evaluated with FMO single points at the MP2 level of theory, which accounts for a big part of the spent time.

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