Travel Grant Proposal to establish a US-UK Collaboration on Adaptive Collective Variables

该奖项将使美国和英国研究人员之间的计算化学软件开发国际合作成为可能。这一国际合作源于2011年6月在英国牛津举行的NSF/EPSRC关于化学科学重大挑战的软件开发联合研讨会。该奖项将为项目团队成员提供参加全体会议和规划会议的差旅费，以及促进初始子项目的交流访问。 该项目将导致开发新的软件功能，用于跨多个分辨率研究蛋白质系统。合作将包括共享大型数据集和开发用于控制模拟的计算基础设施。该奖项的成果将包括计算化学软件和改进的国际合作，以支持可持续的科学和工程软件。对青年研究人员进行跨学科培训是这项工作的一个重要考虑因素。

This award will enable an international collaboration for software development in computational chemistry between researchers in the United States and the United Kingdom. This international collaboration arose from a joint NSF/EPSRC workshop on Software Development for Grand Challenges in the Chemical Sciences held in Oxford, United Kingdom in June 2011. This award will provide travel for project team members to attend plenary and planning meetings, and for exchange visits to catalyze initial subprojects. The project will lead to the develop of new software capabilities for the study of protein systems across multiple resolutions. The collaboration will include the sharing of large datasets and the development of computational infrastructure for controlling simulations. Outcomes of this award will include software for computational chemistry and improved international collaboration in support of sustainable software for science and engineering. Interdisciplinary training of young researchers is an important consideration for this work.