The Junior Faculty Fellows program of Boston University’s Rafik B. Hariri Institute for Computing and Computational Science & Engineering was established in 2011 both to recognize outstanding junior faculty at Boston University working in diverse areas of the computational sciences, as well as to provide focal points for supporting broader collaborative research in these areas at BU and beyond. Junior Fellows are selected by the Hariri Institute Executive Steering Committee based on nominations received each spring, and are appointed for a two-year term. Each Fellow will give a Hariri Institute Distinguished Lecture.
Chemistry’s Professor Ksenia Bravaya was named one of the four faculty selected as a Fellow for the 2014-2016 term. Professor Bravaya joined the Department of Chemistry in 2013. Her research focuses on state-of-the-art applications and fundamental studies of the microscopic processes at the heart of bio-imaging of cellular processes and excited state reactions, as well as on the development of new quantum chemical computational methodology aimed at addressing unsolved critical challenges in the simulation of a wide variety of excited electronic state processes in complex systems.
Professor Lawrence Ziegler, Chemistry Department Chair, describes her as “a Theoretical and Computational Chemist of national standing and a rising star in the international community,” adding that “given her strong upward trajectory in highest quality research productivity and her pivotal role in developing University Research initiatives in computational materials science, it is no surprise that she has received this honor to be a Hariri Junior Faculty Fellow. She will be an excellent ambassador for Computational Science.“
Professor Sean Elliott and his group have received funding from the Department of Energy’s Office of Science for their project, “Tuning directionality for CO2 reduction in the oxo-acid: ferredoxin superfamily.” Their aim is to provide a unique, molecular perspective on how electron transfer processes are coupled to catalytic processes that can either be oxidations that liberate CO2, or reductive reactions that capture CO2.
Developing catalytic chemistry for bioenergy production requires a detailed understanding of the molecular mechanisms of multi-electron redox processes, particularly those that transform/capture CO2, producing molecules useful as fuel sources or chemical feed stocks. Understanding the molecular details of how multi electron catalysis can be achieved is a major challenge in modern energy science, particularly in the context of CO2 transformations. While synthetic chemistry addresses the design and implementation of multi-electron transformations through the generation of homogenous or heterogenous catalysts, biological systems, such as plants and microorganisms, use diverse redox-active enzymes to achieve CO2 capture. Such enzymes can be highly powerful catalysts; however, very little is known about their mechanisms of action, let alone how a potential reversible catalyst can be tuned to favor CO2 reduction chemistry.
The Elliott group aims to address this knowledge gap in the context of the enzymatic chemistry of the oxo-acid:ferredoxin oxidoreductase (OFOR) superfamily (see structure above right), which is capable of CO2 reduction. Collaborating with them are metalloprotein crystallographer, Professor Catherine Drennan (Massachusetts Institute of Technology) and Professor Stephen Ragsdale (University of Michigan).