期刊
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
卷 106, 期 27, 页码 11016-11021出版社
NATL ACAD SCIENCES
DOI: 10.1073/pnas.0809994106
关键词
rotation; diffusion; spin
资金
- National Institutes of Health [GM45811]
- National Institute of Diabetes and Digestive and Kidney Diseases
Most theoretical models for NMR relaxation in liquids assume that overall rotational motion can be described as rotational diffusion with a single diffusion tensor. Such models cannot handle motions (such as between closed and open states of an enzyme, or between conformers of a partially disordered system) where the shape of the molecule (and hence its rotational diffusion behavior) fluctuates. We provide here a formalism for dealing with such problems. The model involves jumps between discrete conformers with different overall diffusion tensors, and a master (rate) equation to describe the transitions between these conformers. Numerical examples are given for a two-site jump model where global and local motions are concerted, showing how the rate of conformational transitions (relative to the rate of rotational diffusion) affects the observed relaxation parameters.
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