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

ABSTRACT: 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 restrictions introduced by a planar barrier. This method is used to further explore and compare various representations of protein shape by an equivalent ellipsoid. We also examine the accuracy of the alignment tensor and residual dipolar couplings (RDC) prediction using various ab initio methods. We separate

SUBMITTER: Berlin K 

PROVIDER: S-EPMC2763024 | biostudies-literature | 2009 Nov

REPOSITORIES: biostudies-literature