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首页> 外文期刊>International Journal of Quantum Chemistry >Relative measure of geometrical entanglement to study folding-unfolding transitions. Application to analysis of molecular dynamics trajectories of proteins in vacuo
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Relative measure of geometrical entanglement to study folding-unfolding transitions. Application to analysis of molecular dynamics trajectories of proteins in vacuo

机译：几何纠缠的相对度量，用于研究折叠-展开过渡。在真空中蛋白质分子动力学轨迹分析中的应用

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摘要

In this work, we characterize and compare folding features in protein conformations. A three-dimensional fold is quantified by a geometrical measure of chain entanglement derived from the probability distribution of projected bond-bond crossings (or "overcrossings") of the backbone. By comparing probability distributions, we can detect fold similarities among different proteins, as well as monitor the evolution of folding features during protein dynamics. As an illustration we apply this approach to the analysis of molecular shape changes during the in vacuo unfolding land subsequent relaxation) of lysozyme. The method provides insights for understanding distinct folding behaviors associated with pathways leading to nativelike or nonnative intermediates. (C) 2000 John Wiley & Sons, Inc. [References: 31]
机译：在这项工作中，我们表征和比较蛋白质构象中的折叠特征。通过从骨架的预计的键-键交叉（或“交叉”）的概率分布中得出的链缠结的几何度量来量化三维折叠。通过比较概率分布，我们可以检测不同蛋白质之间的折叠相似性，并监视蛋白质动态过程中折叠特征的演变。作为说明，我们将这种方法应用于溶菌酶在真空展开区域随后松弛期间的分子形状变化分析。该方法提供了用于理解与导致天然或非天然中间体的途径相关的独特折叠行为的见解。 （C）2000 John Wiley＆Sons，Inc. [参考：31]

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