Mathematical Challenges of Molecular Dynamics: A Chemo-Mathematical Forum

为了使英国数学界与科学和工程在分子水平上建立广泛和富有成效的伙伴关系，建立一个跨学科的分子动力学(MD)网络将是重要的一步。该网络将-聚焦并连接英国新兴的数学研究-允许数学家了解应用科学中真实世界MD模拟的挑战，并使MD的用户接触到最先进的数学技术。我们有兴趣在这个网络中涵盖MD的所有与数学相关的方面，我们将其设想为科学家和数学家之间长期双向互动的成核点。我们的愿景是，数学贡献可能会导致MD模拟中更稳健和更有效的技术，而来自科学的投入则作为复杂系统的范例，并可能刺激处理复杂性的新数学工具的发展。在流体力学领域，实验学家和数学家之间的互动在上个世纪给该领域带来了革命性的变化。我们相信，这种相互作用在MD中也将取得同样的成果，MD将成为本世纪的主导技术。

In order for the mathematics community in the UK to work towards a broad and productive partnership with science and engineering at the molecular scale, establishing an interdisciplinary Molecular Dynamics (MD) network will be an important step. The network will- focus and connect emerging mathematical research in the UK,- allow mathematicians to learn about the challenges of real-world MD simulations in the applied sciences,- and expose users of MD to state-of-the-art mathematical techniques.We are interested in covering all mathematics-related aspects of MD in this network, which we envision as a nucleation point for a long-term two-way interaction between scientists and mathematicians. The vision is that mathematical contributions potentially lead to more robust and efficient techniques in MD simulations, while the input from the Sciences serves as a paradigm for complex systems and may stimulate the development of new mathematical tools dealing with complexity. In fluid dynamics, the interaction between experimentalists and mathematicians has revolutionised the field in the last century. We believe that such interaction will be equally fruitful in MD, which will be a dominant technology in this century.