Sharing best practice in computational chemistry software development - a transatlantic alliance

在英国，我们如何才能最好地支持化学科学领域具有国际竞争力的软件的开发，以及在这一领域工作的人，这仍然是一个棘手的问题。在美国，一群顶尖的计算科学家和软件工程师(Vijay Pande、Teresa Head-Gordon、Cecilia Clementi和Shantenu Jha)作为NSF-S2I2计划的一部分，负责为一个新的软件研究所的概念化举办一系列研讨会，重点是化学、生物化学和材料方面的分子模拟。组织者希望借此机会与同一社区的英国研究人员接触，并发展一个跨大西洋网络，以开发和推广这一领域的最佳实践。尽管英国的情况不同，我们支持和开发的优先事项和方法也可能不同，但重要的是，我们在国际环境中保持消息灵通和非常引人注目。这笔旅行赠款将使与这一问题最密切相关的EPSRC资助活动的代表(合作计算项目、英美合作软件开发活动和相关博士生培训中心的领导人)能够围绕正在举办的一系列研讨会与美国研究领导人会面，这些研讨会旨在为(在美国)建立专门的软件学院奠定基础。作为这些活动的结果，我们将获得关于该领域发展趋势的明确、最新信息。良好的链接到美国的关键意见形成者，以及大量的定量和定性数据，根据这些数据可以做出有充分依据的决定，以确定如何最好地支持英国的软件开发。

It remains a thorny question as to how we, in the UK, can best support the development of internationally competitive software in the chemical sciences, and the people who work in this area. In the US, a group of leading computational scientists and software engineers (Vijay Pande, Teresa Head-Gordon, Cecilia Clementi, and Shantenu Jha), have been charged, as part of an NSF-S2I2 program, to run a series of workshops for the conceptualization of a new Software Institute, focused on molecular simulations in chemistry, biochemistry, and materials.The organisers would like to take this opportunity to engage with UK-based researchers in the same communities, and develop a transatlantic network to develop and promote best practice in this area. Though the UK situation is distinct, and our priorities and methods of support and development may be different, it is important that we remain well informed and very visible in an international context.This travel grant will enable representatives of EPSRC funded activities most closely involved with this issue (leaders of Collaborative Computational Projects, of UK-US collaborative software development activities, and of relevant Centres for Doctoral Training) to meet with US research leaders around a series of workshops that are being run to develop the case for setting up (in the US) a specialised Software Institute.As a result of these activities we will have clear, up-to-date information on developing trends in this area, good links to key opinion formers in the US, and a large amount of quantitative and qualitative data on which well-founded decisions can be made as to how Software Development can best be supported in the UK.