Xia Kelin, Wei Guo-Wei
Department of Mathematics, Michigan State University, Michigan 48824, USA.
Chaos. 2014 Mar;24(1):013103. doi: 10.1063/1.4861202.
This work introduces molecular nonlinear dynamics (MND) as a new approach for describing protein folding and aggregation. By using a mode system, we show that the MND of disordered proteins is chaotic while that of folded proteins exhibits intrinsically low dimensional manifolds (ILDMs). The stability of ILDMs is found to strongly correlate with protein energies. We propose a novel method for protein thermal uncertainty quantification based on persistently invariant ILDMs. Extensive comparison with experimental data and the state-of-the-art methods in the field validate the proposed new method for protein B-factor prediction.
这项工作引入了分子非线性动力学（MND）作为一种描述蛋白质折叠和聚集的新方法。通过使用一个模型系统，我们表明无序蛋白质的MND是混沌的，而折叠蛋白质的MND表现出内在低维流形（ILDMs）。发现ILDMs的稳定性与蛋白质能量密切相关。我们提出了一种基于持续不变ILDMs的蛋白质热不确定性量化新方法。与实验数据和该领域的最新方法进行的广泛比较验证了所提出的用于蛋白质B因子预测的新方法。
