[AMBER] carbon and nitrogen chemical shift restraints

From: Alexandra Balaceanu <alexandra.balaceanu.irbbarcelona.org>
Date: Fri, 3 Oct 2014 10:54:45 +0200


I would like to know if there is any way to perform simulations in
Amber using carbon and nitrogen chemical shifts restraints. Or,
alternatively, to manually introduce a custom restraint potential that
would do the job, namely minimize the difference between observed
shifts and those predicted by a chosen method.

I know there are other programs that do refinement using at least 13C
shifts, but for my purposes it would be very useful to have this
possibility within Amber.

Thank you in advance.

*Alexandra Balaceanu*
PhD Student
Molecular Modelling and Bioinformatics
*Dep. of Structural and Computational Biology*
*Institute for Research in Biomedicine (IRB Barcelona)*
 Parc Científic de Barcelona
C/ Baldiri Reixac 10-12
08028 Barcelona
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Received on Fri Oct 03 2014 - 02:00:02 PDT
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