Improvement and analysis of computational methods for prediction of residual dipolar couplings.

@article{Berlin2009ImprovementAA,
  title={Improvement and analysis of computational methods for prediction of residual dipolar couplings.},
  author={Konstantin Berlin and Dianne P. O'Leary and David Fushman},
  journal={Journal of magnetic resonance},
  year={2009},
  volume={201 1},
  pages={25-33}
}
We describe a new, computationally efficient method for computing the molecular alignment tensor based on the molecular shape. The increase in speed is achieved by re-expressing the problem as one of numerical integration, rather than a simple uniform sampling (as in the PALES method), and by using a convex hull rather than a detailed representation of the surface of a molecule. This method is applicable to bicelles, PEG/hexanol, and other alignment media that can be modeled by steric… CONTINUE READING