Mathematical Challenges of Molecular Dynamics: A Chemo-Mathematical Forum

为了使英国的数学界在分子尺度上与科学和工程建立广泛而富有成效的伙伴关系，建立跨学科的分子动力学（MD）网络将是重要的一步。该网络将关注并连接英国新兴的数学研究，让数学家了解应用科学中真实世界MD模拟的挑战，并让MD用户接触最先进的数学技术。我们有兴趣在这个网络中覆盖MD的所有数学相关方面，我们将其设想为科学家和数学家之间长期双向互动的核心点。我们的愿景是，数学的贡献可能会导致更强大和更有效的技术在MD模拟，而从科学的输入作为复杂系统的范例，并可能刺激新的数学工具处理复杂性的发展。在流体动力学中，实验家和数学家之间的相互作用在上个世纪彻底改变了这个领域。我们相信，这种相互作用将同样富有成效的MD，这将是一个主导技术在这个世纪。

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.