Whiteley Walter
Department of Mathematics and Statistics, York University, 4700 Keele Street, Toronto M3J 1P3, Canada.
Phys Biol. 2005 Nov 9;2(4):S116-26. doi: 10.1088/1478-3975/2/4/S06.
We outline the mathematical models, and the related counting algorithms, that are the basis for fast computations to predict biomolecular flexibility and rigidity. Within these mathematical models, we describe the snap-shot flexibility (instantaneous motions) of biomolecules, extracted from a single snap-shot of the molecule and the connection to larger finite motions. We illustrate the results and techniques with direct analysis of simple secondary structures. Understanding these basic ideas clarifies both the limits and the power of the algorithms, as well as the prospects for extensions and refinements of these algorithms.
我们概述了作为预测生物分子柔韧性和刚性的快速计算基础的数学模型及相关计数算法。在这些数学模型中,我们描述了从分子的单个快照中提取的生物分子的瞬时柔韧性(瞬时运动)以及与更大的有限运动的联系。我们通过对简单二级结构的直接分析来说明结果和技术。理解这些基本概念既能阐明算法的局限性和能力,也能明确这些算法扩展和完善的前景。