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

William Marsh Rice University, Houston TX

Investigators

Abstract

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.