A CCP to build capacity and capability in biomolecular simulation

随着计算机变得越来越强大，用它们进行生物分子模拟已经成为可能：模拟DNA和蛋白质等生物重要分子如何在活细胞内协同工作。作为分子机器，这些分子通过移动、改变形状、进行化学反应以及以非常复杂的方式相互作用来工作。目前，还不可能对这些过程中的大多数进行实验研究；像x射线晶体学和核磁共振光谱这样的技术通常只能给我们提供系统小部分的静态快照，而我们需要系统更大部分的电影来真正了解它是如何工作的。英国有许多优秀的研究小组在他们的研究中使用生物分子模拟，但到目前为止，还没有一个组织可以帮助他们分享他们的新想法，从其他小组那里了解最新的进展，为刚开始在这一领域工作的新学生提供培训，并就如何使用计算机技术的最新发展来帮助我们提高对生物系统的理解提供建议。这项提案的目的是建立一个组织，它将作为一个一站式的商店，覆盖所有这些方面，并帮助确保英国从它在生物分子模拟研究上的投资中获得最大的价值和最好的科学。

As computers have got more powerful, it has become possible to use them for Biomolecular Simulation: simulations of how biologically important molecules like DNA and proteins work together inside the living cell. As molecular machines, these molecules work by moving, changing shape, performing chemical reactions, and by interacting with each other in very complex ways. At present, it is not possible to study most of these processes experimentally; techniques like X-ray crystallography and NMR spectroscopy can usually only give us static snapshots of small parts of the system when we need movies of bigger parts of the system to really understand how it works. There are many excellent research groups in the UK that use biomolecular simulation in their research, but up until now there has not been an organisation that can help them share their new ideas, learn about the latest advances from other groups, provide training to new students who are starting to work in this area, and offer advice on how the latest developments in computer technology could be used to help us improve our understanding of biological systems. The aim of this proposal is to set up an organisation that will act as a one stop shop to cover all these aspects, and help to make sure that the UK gets the best value and best science out of the money it invests in research that uses biomolecular simulation.