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Message 17601 - Posted: 14 Jun 2010 | 10:49:40 UTC

The article K. Sadiq and G. De Fabritiis,Explicit solvent dynamics and energetics of HIV-1 protease flap-opening and closing, is now in press in the journal Proteins.

The work shows by means of MD simulations running on GPUGRID, several possible conformations of the HIV protease, a common target of anti-HIV drugs. In particular it was possible to release a new wide-open conformation which could present a possible useful target for new drugs.

Thanks everybody for donating their GPU computer time. The work units were called *HIV*.

A movie is also available at: Movie

A copy of the paper is available at: Paper

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Message 17602 - Posted: 14 Jun 2010 | 11:49:14 UTC - in response to Message 17601.

Good paper and a solid piece of research. These videos are very important, they allow people to visualise exactly what is going on and potentially develop treatments.
For example, they not only allow us to see the flap opening wide, but allow us to see that both yellow lengths of side chains appear to be very active during opening.
Thus, if either the flap or these hydrophilic lengths could be interfered with using a drug they could impede the molecule.
Well done.

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Message boards : News : New publication from GPUGRID