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Classes | Namespaces
PREMover.hh File Reference

Mover that converts NMR PRE rates into CB-CB atom pair distances and assigns them as atom pair constraints to the pose. In case of degenerate spins (e.g. degenerate protons or symmetric spins) an AmbiguousNMRDistanceConstraint is created. As constraints function a SplineFunc is fitted to a PRE distance histogram. By default, the histogram file is read from the spinlabel database and the generated spline potential converts the HN PRE distances into CB-CB distance constraints. Alternatively, the user can provide a different histogram file to generate CB-CB distance constraints from PRE rates collected for a different type of PRE nucleus e.g. 15N or 1HA or a different spinlabel type. More...

#include <protocols/nmr/pre/PREMover.fwd.hh>
#include <protocols/moves/Mover.hh>
#include <core/scoring/nmr/pre/PREData.fwd.hh>
#include <core/types.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/scoring/ScoreFunction.fwd.hh>
#include <basic/datacache/DataMap.fwd.hh>
#include <utility/vector1.hh>
#include <utility/fixedsizearray1.hh>
#include <utility/VirtualBase.hh>
#include <utility/tag/Tag.fwd.hh>
#include <utility/tag/XMLSchemaGeneration.fwd.hh>
#include <string>
#include <iosfwd>
#include <map>
#include <set>

Classes

class  protocols::nmr::pre::PREDistanceRecord
 
class  protocols::nmr::pre::PREMover
 

Namespaces

 protocols
 The instance of Loops contained by AbrelaxApplication should be replaced by a LoopsOP.
 
 protocols::nmr
 
 protocols::nmr::pre
 

Detailed Description

Mover that converts NMR PRE rates into CB-CB atom pair distances and assigns them as atom pair constraints to the pose. In case of degenerate spins (e.g. degenerate protons or symmetric spins) an AmbiguousNMRDistanceConstraint is created. As constraints function a SplineFunc is fitted to a PRE distance histogram. By default, the histogram file is read from the spinlabel database and the generated spline potential converts the HN PRE distances into CB-CB distance constraints. Alternatively, the user can provide a different histogram file to generate CB-CB distance constraints from PRE rates collected for a different type of PRE nucleus e.g. 15N or 1HA or a different spinlabel type.

last Modified: 12/16/16 Note that the calculation of PRE distances is simplified and takes into account only the dipolar and in part Curie relaxation so far. Cross-correlated relaxation is neglected. This approach is reasonable for radicals or paramagnetic ions with a nearly isotropic g-tensor (e.g. nitroxide, Mn2+, Cu2+) which are commonly used in NMR PRE experiments. However, for ions with an anisotropic g-tensor (e.g. lanthanides) Curie and cross-correlated relaxation become more prominent and a direct conversion of PRE rates to distances is not easily possible any longer.

Author
Georg Kuenze (georg.nosp@m..kue.nosp@m.nze@v.nosp@m.ande.nosp@m.rbilt.nosp@m..edu)