Chi(1) rotamer populations and angles of mobile surface side chains are accurately predicted by a torsion angle database potential of mean force
Related Experiment Video
Updated: Aug 13, 2026

Four-Dimensional CT Analysis Using Sequential 3D-3D Registration
Published on: November 23, 2019
G Marius Clore1, John Kuszewski
1Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, MD 20892-0510, USA.
Abstract:
The equilibrium angles and distributions of chi(1) rotamers for mobile surface side chains of the small, 63-residue, B1 domain of protein L have been calculated from the static crystal structure by rigid body/torsion angle simulated annealing using a torsion angle database potential of mean force and compared to those deduced by Monte Carlo analysis of side chain residual dipolar couplings measured in solution. Good agreement between theory and experiment is observed, indicating that for side chains undergoing rotamer averaging that is fast on the chemical shift time scale, the equilibrium angles and distribution of chi(1) rotamers are largely determined by the backbone phi/psi torsion angles.
Related Concept Videos
Two-Dimensional Force System
Method of Sections: Problem Solving I
Frictional Forces on Flat Belts
Relative Motion Analysis using Rotating Axes-Problem Solving
Here, in order to determine the magnitude of velocity and acceleration for point...
Angle of Twist: Problem Solving
Castigliano's Theorem

