Just a general shout-out to the community...
We have used residual dipolar coupling analysis (RDCs) as implemented in
sander for ~8 years, and this has proven to be a really nice way to look
at conformational changes that occur in cytochrome P450 enzymes upon
substrate binding. Is there any plan to implement RDC restraints in
pmemd? As most (all?) of the recent improvements in AMBER have been
made there, I would volunteer to do the implementation myself, but I am
but a poor organic chemist, and would get quickly lost in the maze of
programming. OTOH, I would be happy to act as a beta tester if there
are any volunteers.
Tom Pochapsky
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Received on Mon Aug 06 2018 - 09:30:03 PDT
