...some more updates and progress reports that
David Baker posted in the Rosetta@home forum over the weekend - thought I copy them over
here in case you missed any of this:
HIV vaccine design:
so far 12 vaccine designs have passed the first tests: we can make them in
large quantities, and they interact tightly with antibodies known to
neutralize the HIV virus. These designs are now being tested by our
collaborators to determine whether they elicit a neutralizing response to the
virus. We expect that this will not be achieved immediately and we are
currently generating another round of designs. We will describe this work at a
meeting of the Gates foundation in Seattle this coming Monday-Wednesday which
brings together the different HIV vaccine design efforts they are
supporting. I am looking forward to discussing ways in which the computations
you are helping us with can contribute to all of these vaccine design efforts.
protein-protein docking:
The most recent illustration was just yesterday when Chu presented the results
of your protein-protein docking calculations at our weekly lab seminar. They
are really amazing--he showed that for the first time it is possible to allow
full flexibility of both protein backbones and dramatically improve the
accuracy with which the structures of protein-protein complexes can be
predicted. This simply would not have been achieved without the large scale
computing boinc and all of you are making possible as the space of
possibilities is FAR too big to be searched with conventional computing
resources. The very striking improvements in protein structure prediction
evident in the CASP7 tests (see my journal) are another very recent example.
CASP7:
The viewgraphs from the CASP7 conference of last week have now been
placed on the web. This includes presentations by Bin Qian and Rhiju Das
from the Baker Lab, explaining their algorithms and showing lots of examples
(their last viewgraph acknowledges the contributions of 100,000 Rosetta@home
participants and shows a screenshot of the homepage) and by the CASP7 'assessors' doing a detailed
comparison of the quality of the predictions by the different groups.
The Baker Lab is one of the top two groups that stand out, the other
being Yang Zhang from the University of Kansas. David Baker mentioned
that he had already invited Zhang to Seattle and that datasets and code
are being exchanged to learn from each others approach:
There are two sources of information which protein structure prediction can
draw on: evolution and physics. Zhang's approach is excellent at using all
evolutionary information available from related protein structures, wheras our
search for the global energy minimum uses physical chemistry information. As
you suggest, the two approaches are quite complementary and we can each learn
from each other. I invited Zhang to the University of Washington last month
for a seminar, and we spent an excellent day discussing routes for
collaborating, and we are currently exchanging datasets and programs. Using
evolutionary information will help us narrow down the part of the space that
needs to be searched so that we can better focus your searches on areas where
the global energy minimum (correct structure) is likely to be, and thus
improve prediction of larger more complex protein structures.