Collaborative applications

We are using our software with collaborators in multiple departments at the University of Notre Dame. For example, see the attached letter from Dr. Edward Maginn of chemical engineering. We are applying our methods and software to try to solve the structure of ionic liquids, a new material that is of great promise for green chemistry, since it causes less pollution when used in chemical processes. There are two major biological applications where we are applying our methods, and these are described next, and accompanied by letters of collaboration as well. These systems are challenging applications where one needs the kind of speedups that our multiscale approach promises. I spent a month as a visiting scholar at the University of California San Diego to set the stage for the collaboration on ion channels, hosted by Prof. J. Andrew McCammon.