Department of Nuclear Science and Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, USA.
J Phys Condens Matter. 2012 Feb 15;24(6):064103. doi: 10.1088/0953-8984/24/6/064103. Epub 2012 Jan 25.
We discuss a phenomenon regarding water that was until recently a subject of scientific controversy, i.e. the dynamical crossover from fragile-to-strong glass-forming material, for both bulk and protein hydration water. Such a crossover is characterized by a temperature T(L) at which significant dynamical changes occur, such as violation of the Stokes-Einstein relation and changes of behaviour of homologous transport parameters such as the density relaxation time and the viscosity. In this respect we will consider carefully the dynamic properties of water-protein systems. More precisely, we will study proteins and their hydration water as far as bulk and confined water. In order to clarify the controversy we will discuss in a comparative way many previous and new experimental data that have emerged using different techniques and molecular dynamic simulation (MD). We point out the reasons for the different dynamical findings from the use of different experimental techniques.
我们讨论了一个最近科学界仍存在争议的现象,即从脆性到强玻璃形成材料的动力学交叉,包括本体和蛋白质水合的水。这种交叉的特点是存在一个温度 T(L),在这个温度下会发生显著的动力学变化,例如违反斯特克斯-爱因斯坦关系以及同源输运参数(如密度弛豫时间和粘度)的行为变化。在这方面,我们将仔细研究水-蛋白质系统的动力学特性。更准确地说,我们将研究蛋白质及其水合水,包括本体和受限水。为了澄清争议,我们将以比较的方式讨论使用不同技术和分子动力学模拟 (MD) 得出的许多以前和新的实验数据。我们指出了使用不同实验技术得出不同动力学结果的原因。