Maggi L, Carloni P, Rossetti G
Computational Biomedicine Section, Institute of Advanced Simulation IAS-5 and Institute of Neuroscience and Medicine INM-9 , Forschungszentrum Jülich GmbH , 52425 Jülich , Germany.
Institute for Neuroscience and Medicine INM-11 , Forschungszentrum Jülich , 52428 Jülich , Germany.
J Phys Chem Lett. 2018 Nov 15;9(22):6393-6398. doi: 10.1021/acs.jpclett.8b02380. Epub 2018 Oct 25.
The exchange of vibrational energy in proteins is crucial for their function. Here, we establish a connection between quantities related to it with geometry-based properties such as the proteins' residues coordination number. This relation is proven by molecular simulation in a neuro-pharmacologically relevant transmembrane receptor. The connection demonstrated here paves the way to studies of protein allostery and conformational changes based solely on protein structure.
蛋白质中振动能量的交换对其功能至关重要。在此，我们将与之相关的量与基于几何结构的特性（如蛋白质残基配位数）建立了联系。这种关系在一种神经药理学相关的跨膜受体中通过分子模拟得到了证实。此处所展示的这种联系为仅基于蛋白质结构来研究蛋白质别构作用和构象变化铺平了道路。
