Potential Energy Surfaces of Various Accuracy for Biomolecular Simulations

该奖项将促成美国和英国研究人员在计算化学软件开发方面的国际合作。这项国际合作源于2011年6月在英国牛津举行的NSF/EPSRC关于化学科学中重大挑战的软件开发的联合研讨会。该奖项将为项目团队成员提供参加全体会议和计划会议的旅费，以及促进初始子项目的交流访问。该项目将支持一项合作，探索随着势能表面的数学模型变得更加精确和复杂而产生的软件挑战。该奖项的成果将包括用于计算化学的软件和改善国际合作，以支持科学和工程的可持续软件。

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 support a collaboration exploring software challenges arising as mathematical models of potential energy surfaces become more accurate and also more complex. Outcomes of this award will include software for computational chemistry and improved international collaboration in support of sustainable software for science and engineering.