PALES

Prediction of ALignmEnt from Structure


Synopsis

Prediction of sterically induced alignment in a dilute liquid crystalline phase.

Description

PALES is a software for analysis of residual dipolar couplings. Its main component is the PALES (Prediction of ALignmEnt from Structure) simulation that predicts the magnitude and orientation of a sterically induced alignment tensor from a solute's (protein/nucleic acid/oligosaccharide) three-dimensional shape. This can be used to validate the correctness of derived structures, to distinguish monomeric from multimeric structures and to evaluate multiple-conformer models for flexible proteins. In addition, features for analysis of experimental dipolar couplings and dipolar coupling tensors are available, such as best-fitting a dipolar coupling tensor to its corresponding 3D structure.

URL

http://spin.niddk.nih.gov/bax/software/PALES/

Versions

NMRbox Version Software Version
1.0.0 2.1,
2.0.0 2.1,
3.0.0 2.1,

Keywords

  • Residual Dipolar Coupling (RDC)

Citations

Prediction of sterically induced alignment in a dilute liquid crystalline phase: aid to protein structure determination by NMR
Bax Ad, Zweckstetter Markus,
Journal of the American Chemical Society. 2000; 122(15): 3791--3792