Journal
JOURNAL OF MAGNETIC RESONANCE
Volume 168, Issue 2, Pages 336-345Publisher
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.jmr.2004.03.019
Keywords
rotational diffusion tensor; rotational anisotropy; orientation dependence of spin-relaxation software for diffusion tensor determination
Funding
- NIGMS NIH HHS [GM65334-01] Funding Source: Medline
Ask authors/readers for more resources
We present a computer program ROTDIF for efficient determination of a complete rotational diffusion tensor of a molecule from NMR relaxation data. The derivation of the rotational diffusion tensor in the case of a fully anisotropic model is based on a six-dimensional search, which could be very time consuming, particularly if a grid search in the Euler angle space is involved. Here, we use an efficient Levenberg-Marquardt algorithm combined with Monte Carlo generation of initial guesses. The result is a dramatic, up to 50-fold improvement in the computational efficiency over the previous approaches [Biochemistry 38 (1999) 10225; J. Magn. Reson. 149 (2001) 214]. This method is demonstrated on a computer-generated and real protein systems. We also address the issue of sensitivity of the diffusion tensor determination from N-15 relaxation measurements to experimental errors in the relaxation rates and discuss possible artifacts from applying higher-symmetry tensor model and how to recognize them. (C) 2004 Elsevier Inc. All rights reserved.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available