Freie Universität Berlin, Department of Physics, Theoretical Molecular Biophyiscs Group, Arnimallee 14, D-14195 Berlin, Germany.
Freie Universität Berlin, Department of Physics, Theoretical Molecular Biophyiscs Group, Arnimallee 14, D-14195 Berlin, Germany.
Curr Opin Struct Biol. 2020 Oct;64:79-87. doi: 10.1016/j.sbi.2020.06.006. Epub 2020 Jul 16.
Proton transfer reactions are ubiquitous in biology, as they are involved in the functioning of numerous proteins. Studies of model proteins have revealed mechanisms by which proteins use hydrogen-bond networks for proton transfers, and couple proton transfers with protein and water dynamics. In this review we focus on graph-based analyses of dynamic hydrogen-bond networks at membrane interfaces, protein H-bond networks for allosteric conformational coupling and pH sensitivity, and challenges in extrapolating from knowledge acquired from studies of model membrane proteins to computational studies of macro-molecular protein complexes that are part of cell signaling networks directly relevant to the development of new therapeutics.
质子转移反应在生物学中无处不在，因为它们参与了许多蛋白质的功能。对模型蛋白质的研究揭示了蛋白质如何利用氢键网络进行质子转移，并将质子转移与蛋白质和水动力学相耦合的机制。在这篇综述中，我们专注于基于图的分析，研究膜界面上动态氢键网络、变构构象偶联和 pH 敏感性的蛋白质氢键网络，以及从模型膜蛋白研究中获得的知识外推到计算研究大分子蛋白质复合物的挑战，这些复合物直接与细胞信号转导网络的发展有关，与新疗法的开发密切相关。
