期刊
JOURNAL OF BIOMOLECULAR NMR
卷 16, 期 1, 页码 23-28出版社
KLUWER ACADEMIC PUBL
DOI: 10.1023/A:1008305808620
关键词
anisotropic tumbling; heteronuclear relaxation; minimization; rotational diffusion; simulated annealing
A novel program has been developed for the interpretation of N-15 relaxation rates in terms of macromolecular anisotropic rotational diffusion. The program is based on a highly efficient simulated annealing/minimization algorithm, designed specifically to search the parametric space described by the isotropic, axially symmetric and fully anisotropic rotational diffusion tensor models. The high efficiency of this algorithm allows extensive noise-based Monte Carlo error analysis. Relevant statistical tests are systematically applied to provide confidence limits for the proposed tensorial models. The program is illustrated here using the example of the cytochrome c' from Rhodobacter capsulatus, a four-helix bundle heme protein, for which data at three different field strengths were independently analysed and compared.
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