Potential Energy Surfaces of Various Accuracy for Biomolecular Simulations

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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.