Dynamic Structural Science at the RC@H

所有化学反应和生物过程都涉及原子、分子或电子的运动，这些事件发生的速度从极快（飞秒，10^-15秒）到相当慢（数小时或数天）不等。如果我们能够提高对所有这些过程的理解，如果我们能够观察原子的运动并制作分子电影来展示化学反应的过程，那将是非常有帮助的。然而，这并不简单，因为所涉及的原子和分子的大小太小，无法通过传统的显微镜看到。到目前为止，可用的技术包括时间分辨光谱学，它提供了关于分子内某些原子如何移动的信息，或者核磁共振光谱学，它提供了关于溶液中分子构象的有价值的信息，并允许遵循一些相对缓慢的过程。理想情况下，分子变换时的三维图像是必需的。在过去的100年里，利用x射线或中子衍射获得分子或生物大分子的三维图像已经成为可能，但这两种技术都需要几分钟，更经常需要几个小时，在中子衍射的情况下，甚至需要几天才能获得足够的数据来获得三维图像。因此，x射线和中子衍射技术只能用于获得分子在反应前或反应完成后的结构。这项提议的目的是开发一种称为时间分辨或动态结构科学的新技术，它将把时间的维度引入晶体学实验，使我们能够确定寿命为微秒或更短的短寿命中间体的结构，或者，通过以100皮秒的间隔拍摄化学过程的快照，制作分子电影并观察过程的发生。为了实现这一目标，我们建议从英国领先的结构和时间解决科学团体中召集一系列专家，并将他们集中在哈维尔的新研究中心。这个由化学家、生物学家和物理学家组成的多学科团队将利用哈维尔基地的独特设施，开发制造分子薄膜所需的动态结构方法，并将这些方法在固态下获得的结果与时间分辨光谱方法获得的结果进行比较。研究中心提供了一个独特的工作环境，将促进与其他物理和生命科学家的互动。入住该综合大楼还可以方便地访问钻石光源，它产生非常高强度的x射线，适合于晶体学研究，ISIS中子源，它提供高强度的中子，对观察含有轻原子（如氢）的材料特别有用，以及科学设施的激光器，它具有高功率激光器。其非常强烈和可调谐的光束可用于光激活待研究的分子，并且将在何处进行时间分辨光谱。一旦新的方法被开发出来，它们将被用于研究一系列重要的化学和生物过程，包括催化过程、光激活的生物过程和涉及氢原子运动的反应，这在化学和生物过程中都是非常重要的。获得的信息将提供对反应机制的更好理解，并将为设计新的节能催化剂、更智能的传感器材料、新的更有效的药物和其他新材料指明道路。我们还将与联盟之外的科学家合作，让我们的项目进行更广泛的令人兴奋的科学研究，并观察更多的化学反应。

All chemical reactions and biological processes involve the movement of atoms, molecules or electrons and the speed at which these events occur may range from the very fast (femtoseconds, 10^-15 s) to the rather slow (hours or days). If we are to be able to improve our understanding of all these processes it would be very helpful if we could actually watch the atoms move and make molecular movies showing the progress of a chemical reaction. However, this is not straightforward because of the size of the atoms and molecules involved, which are too small to be seen through a conventional microscope. The techniques that have been available up to now include time resolved spectroscopy, which gives information on how some atoms within a molecule may move, or NMR spectroscopy which provides valuable information about molecular conformations in solution and allows some relatively slow processes to be followed. Ideally, a three dimensional picture of a molecule as it transforms is required. In the solid state it has been possible to obtain a three dimensional picture of a molecule or a biological macromolecule using X-ray or neutron diffraction for about the last 100 years, but both these techniques require minutes, and more often hours or, in the case of neutron diffraction, even days to obtain enough data to obtain this three dimensional picture. Thus, X-ray and neutron diffraction techniques have only been useful for obtaining the structures of molecules before they react or after the reaction is complete. The aim of this proposal is to develop a new technique called time resolved, or dynamic, structural science, which will bring the dimension of time into the crystallographic experiment and allow us to determine the structures of short-lived intermediates, with lifetimes of microseconds or less, or, by taking snapshots of a chemical process as it occurs at 100 picosecond intervals, make a molecular movie and watch the process occur. In order to achieve this aim we propose to assemble a range of experts from the leading structural and time resolved science groups in the UK and centre them at the new Research Complex at Harwell. This multidisciplinary team consisting of chemists, biologists and physicists will use the unique facilities on the Harwell site to develop the dynamic structural methods necessary to make molecular movies and to compare the results obtained by these methods in the solid state with the results obtained by time resolved spectroscopic methods. The Research Complex provides a unique working environment that will facilitate interactions with other physical and life scientists. Occupancy of the Complex also provides easy access to the Diamond Light Source, which generates very high intensity X-rays suitable for the crystallographic studies, the ISIS neutron source, which provides high intensity neutrons that are particularly useful for looking at materials that contain light atoms such as hydrogen, and the Lasers for Science Facility, which has high power lasers, whose very intense and tuneable light beams can be used for photoactivating the molecules to be studied and where the time resolved spectroscopy will be carried out.Once the new methodologies have been developed they will be used to study a range of important chemical and biological processes, that will include catalytic processes, light activated biological processes and reactions involving the movement of hydrogen atoms which are very important in both chemical and biological processes. The information gained will provide a better understanding of the reaction mechanisms and will point the way to the design of new, energy efficient catalysts, smarter sensor materials, new, more effective pharmaceuticals and other new materials. We will also work with scientists outside our consortium to allow our project to do an even wider range of exciting science and watch still more chemistry happen.