Istituto Officina dei Materiali, Consiglio Nazionale delle Ricerche, Institut Laue Langevin, 38042 Grenoble, France;
Institut Lumière Matière, Université de Lyon 1, 69622 Lyon, France.
Proc Natl Acad Sci U S A. 2017 Oct 24;114(43):11410-11415. doi: 10.1073/pnas.1705279114. Epub 2017 Oct 9.
Neutron Brillouin scattering and molecular dynamics simulations have been used to investigate protein hydration water density fluctuations as a function of pressure. Our results show significant differences between the pressure and density dependence of collective dynamics in bulk water and in concentrated protein solutions. Pressure-induced changes in the tetrahedral order of the water HB network have direct consequences for the high-frequency sound velocity and damping coefficients, which we find to be a sensitive probe for changes in the HB network structure as well as the wetting of biomolecular surfaces.
中子布里渊散射和分子动力学模拟已被用于研究蛋白质水合水密度涨落随压力的变化。我们的结果表明，在体相水和浓缩蛋白质溶液中，集体动力学的压力和密度依赖性有显著差异。水 HB 网络的四面体有序度的压力诱导变化对高频声速和阻尼系数有直接影响，我们发现它们是 HB 网络结构变化以及生物分子表面润湿的敏感探针。
