Potential Energy Surfaces of Various Accuracy for Biomolecular Simulations

用于生物分子模拟的各种精度的势能面

• 批准号: 1147444
• 负责人: Teresa Head-Gordon
• 金额: $ 2.5万
• 依托单位: University of California-Berkeley
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2011
• 资助国家: 美国
• 起止时间: 2011-10-01 至 2012-09-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1147444&HistoricalAwards=false
• 关键词: Potential; Energy; Surfaces; Various; Accuracy

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.

这一奖项将使美国和英国的研究人员在计算化学软件开发方面进行国际合作。这一国际合作源于2011年6月在英国牛津举行的NSF/EPSRC关于应对化学科学重大挑战的软件开发联合研讨会。该奖项将为项目小组成员出席全体会议和规划会议提供旅费，并为促进初始分项目的交流访问提供旅费。该项目将支持一项合作，探索随着势能面的数学模型变得更加准确和复杂而出现的软件挑战。该奖项的成果将包括用于计算化学的软件和改进的国际合作，以支持科学和工程的可持续软件。