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Distance Restraints
The NOE statement sets up the database for distance
restraints, such as interproton distances. This database
is used to evaluate 
, which can be combined with
other energy terms (see Chapter 4).
The
resulting hybrid energy function can be used for
simulated annealing or minimization,
using the methods described in Chapters 10 and
11.
(Example protocols for
NMR structure determination are described in Chapter
38.)
For further reading, see Brünger (1991b), Brünger et al. (1986), Brünger et al. (1987), Brünger and Karplus (1991), Clore and Gronenborn (1989,1991), Kaptein et al. (1985), Nilges, Clore, and Gronenborn (1988b,b), Nilges, Gronenborn, and Clore (1989), and Nilsson et al. (1986).
It should be noted that the NOE facility in X-PLOR can be used to restrain any type of distance between selected atoms; e.g., it is possible to restrain the characteristic hydrogen-bonding pattern of secondary structural elements by using the NOE statement.
Subsections
- Syntax
- Choice of Averaging
- Choice of Restraining Functions
- Biharmonic Function
- Log Normal Function
- Square-Well Function
- Soft-Square Function
- Symmetry Function
- 3D NOE-NOE Function
- High dimensional Function
- Setup of Distance Restraints
- Pseudoatoms
- Incorporation of Other Distance Information
- Dihedral Angle Restraints
- Distance Symmetry Restraints
- 3D NOE-NOE Example
- Example for a High Dimensional Restraining Function
- Refinement Using Time-Averaged Distance Restraints
Xplor-NIH 2024-09-13