The National Science Foundation’s Research Experience for Undergraduates Program supports active research participation by undergraduate students in any of the areas of research funded by the National Science Foundation. For the second time, BU Chemistry has received one of these coveted site awards. Focused on the theme “Fundamental Research in Chemistry Addressing Problems in Biology,” the 3-year program (2012-2015) is led by Professors John Snyder (Principal Investigator) and Linda Doerrer (Co-PI).
Disulfide bonds play critical catalytic, structural and signaling roles throughout nature. However, little is known about what governs their reactivity at the molecular level. To gain insights into disulfide bonds, the National Science Foundation, has funded Professor Sean Elliott and his Research Group to use direct electrochemistry to characterize the influence of protein sequence and structure on the redox properties and reactivity of the thioredoxin superfamily.
The 4-year award, which is valued at nearly $700K will provide a new detailed understanding of how thioredoxins are used in Nature to maintain redox homeostasis. The broader impacts of this work will touch deeply on the interface of chemistry and biology. Whether in plant biochemistry, bioenergy sciences or microbial physiology – thioredoxins will provide insights on how disulfide bonds are used to achieve chemical change in life.
Illuminating this process in a fundamental way will translate into new appreciation of fundamental biology. At the same time, the research will advance the training of at all levels (undergraduates, graduate students, post-doctoral faculty fellows) to think quantitatively and chemically in the field of redox biochemistry.
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.