Tagged: Pinhead Institute
The Phi Beta Kappa’s Visiting Scholar Program (VSP) offers undergraduates the opportunity to spend time with some of America’s most distinguished scholars. It aims to contribute to the intellectual life of the campus by making possible an exchange of ideas between the Visiting Scholars and the resident faculty and students.
Professor John Straub is one of the 14 scholars selected by the 2011-2012 VSP Committee. Visiting eight schools (five in Fall 2011 and three in Spring 2012), he spends two days at each, giving a public lecture, meeting with undergraduates and faculty members, and participating in classroom discussions and seminars.
The schools on his itinerary are:
- Wake Forest University
- Florida State University
- Colorado College
- University of South Dakota
- Penn State University
- University of North Carolina at Greensboro
- Denison College
- Gettysburg College
Professor Straub’s research focuses on the development and use of mathematical and computational models to uncover the principles governing the fundamental processes of energy transfer, signaling, folding, misfolding, and aggregation that underlie protein function. His excellence as an educator has been recognized by Boston University by Gitner and Metcalf Awards. Committed to scientific outreach and communication, he has served as chair of the Theoretical Chemistry Subdivision of the American Chemical Society and as president of the Telluride Science Research Center, as well as on advisory panels to the Pinhead Institute, the National Science Foundation and the National Institutes of Health.
As theoretical chemists John Straub and his Research Group apply mathematical statements of basic physical laws to accurately simulate known phenomena, and then from this basis, make predictions about the unknown. The intellectual challenge they face is first choosing the appropriate mathematical description of a problem that embodies its basic physics, and then coming up with an elegant way to implement it in a calculation that will illuminate the phenomenon.
In June, 2011, the group was funded by the National Science Foundation (NSF) to determine the “Algorithms for the simulation of strong phase changes in complex molecular systems” (CH-1114676, $600K over 3 years). This continuing award from the Chemical Theory, Models and Computational Methods program in the NSF Chemistry division is to develop algorithms for the simulation of molecular systems undergoing strong phase transitions, including the characterization of metastable and unstable states.
The group has developed generalized simulated tempering and replica exchange algorithms which exhibit superior scaling and sampling efficiency for a series of benchmark systems. In this work, they are extending and generalizing these algorithms to simulate a variety of outstanding problems, including vapor-liquid phase change in simple fluids, freezing of nano-confined water, and the aggregation and assembly of peptides into functional channels. Phase changes, such as the melting of ice or evaporation of water, are ubiquitous in nature but are very difficult to simulate on a computer. This research enables scientists and engineers to model nature more realistically.
John Straub is also involved in science outreach activities in collaboration with the Pinhead Institute, a non-profit group devoted to K-12 science education and outreach to the economically and ethnically diverse population of Southwestern Colorado. This grant from the National Science Foundation will help support Pinhead’s Scholars in the Schools program, that bring scientists to the region for middle and high school visits, and the Pinhead Internship Program, through which talented students from the region are supported in carrying out summer research in laboratories across the US, including Boston University.