Leitner David M, Yamato Takahisa
Department of Chemistry and Chemical Physics Program, University of Nevada, Reno, NV, 89557, USA.
Graduate School of Science, Division of Material Science, Nagoya University, Furo-cho, Chikusa-ku, Nagoya, 464-8602, Japan.
Biophys Rev. 2020 Apr;12(2):317-322. doi: 10.1007/s12551-020-00661-0. Epub 2020 Mar 2.
Recent developments in the computational study of energy transport in proteins are reviewed, including advances in both methodology and applications. The concept of energy exchange network (EEN) is discussed, and a recent calculation of EENs for the allosteric protein FixL is reviewed, which illustrates how residues and protein regions involved in the allosteric transition can be identified. Recent work has examined relations between EENs and protein dynamics as well as structure. We review some of the computational studies carried out on several proteins that explore connections between energy conductivity across polar contacts in proteins and between proteins and water and equilibrium dynamics of the contacts, and we discuss some of the recent experimental work that addresses this topic.
本文综述了蛋白质能量传输计算研究的最新进展，包括方法学和应用方面的进展。讨论了能量交换网络（EEN）的概念，并综述了最近对变构蛋白FixL的EEN计算，该计算说明了如何识别参与变构转变的残基和蛋白质区域。最近的工作研究了EEN与蛋白质动力学以及结构之间的关系。我们综述了对几种蛋白质进行的一些计算研究，这些研究探索了蛋白质中极性接触间的能量传导、蛋白质与水之间的能量传导以及接触的平衡动力学之间的联系，并且我们讨论了一些涉及该主题的最新实验工作。
