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NOE constraints with Rosetta 3.1

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NOE constraints with Rosetta 3.1
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Hello everyone,

As far I know, the rosetta NMR protocols has been removed from the 3.x releases. But, were they replaced by anything similar ? Is there a way to use NOE constraints in Rosetta 3.1 ?

Thanks for your answers

Wed, 2010-02-24 02:40
mpiuzzi
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There is some explicit NOE code in development but it hasn't been released.

You can get the same effect via carefully chosen constraints using regular abrelax.

Wed, 2010-02-24 06:57
smlewis
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I've successfully made a Rosetta 3 constraint file from my NOE data, however is it possible to specify stereo-atoms ?

For example, I want to determine my constraint between one of the CD of the residue 1 and the HN of the residue 2 :

AtomPair #CD 1 H 2 BOUNDED 5.00 5.50 0.50

Would this be possible ?

Wed, 2010-03-03 02:22
mpiuzzi
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This line of the restraint file is not taken into account, is there an equivalent ?

Mon, 2010-05-17 04:42
mpiuzzi