基于中子散射、氘化技术和分子模拟探究蛋白质
及其表面水分子的动力学行为

物理学进展 ›› 2019, Vol. 39 ›› Issue (3): 95-106.

基于中子散射、氘化技术和分子模拟探究蛋白质及其表面水分子的动力学行为

叶毅扬，洪亮

发布日期:2020-10-12

Exploring dynamics of protein and its surface water molecules by combining neutron scattering, deuteration technique, and computer simulations

Ye Yi-Yang, Hong Liang

Published:2020-10-12

摘要/Abstract

摘要： 生物体内绝大多数的生物功能均由蛋白质这一生命引擎来实现，而这些功能的实现依赖于蛋白质结构在空间和时间上的涨落。因此，探究蛋白质分子内部的动力学及其和蛋白质功能之间的关系是生物物理中的一个核心话题。本文主要综述了我们课题组近年来的一些成果，通过将中子散射、氘化技术以及分子动力学模拟相结合的方法研究蛋白质及其表面水分子的动力学行为。

关键词: 蛋白质动力学；分子动力学模拟；中子散射；动力学转变；次扩散运动；水合水

Abstract: As the life engine, protein conducts most of the biofunctions in living matters. These functions require unique protein structures to fluctuate over time and space. Hence, exploring the internal dynamics of the protein molecules as well as its connection to the protein function is a central topic in biophysics. In this report, we summarized recent progress achieved in our group, which combines neutron scattering experiment, deuteration technique, and molecular dynamics simulation to study dynamics of the protein and its surface water molecules.

Key words: Protein dynamics; Molecular dynamics simulation; Neutron scattering; Dynamical transition; Sub-diffusive motion; Hydration water

叶毅扬，洪亮. 基于中子散射、氘化技术和分子模拟探究蛋白质及其表面水分子的动力学行为[J]. 物理学进展, 2019, 39(3): 95-106.

Ye Yi-Yang, Hong Liang. Exploring dynamics of protein and its surface water molecules by combining neutron scattering, deuteration technique, and computer simulations[J]. Progress in Physics, 2019, 39(3): 95-106.