“Tuning the Reactivity Landscape of Metalloenzymes: From Active Site Modifications to Long-range Dynamic Effects” Abstract: Metalloenzymes rely on transition metals within the protein scaffold to perform a wide variety of molecular transformations in biology. Synthetic models of metalloenzyme intermediates, inspired by the enzyme active site and its secondary coordination sphere, have provided systems for studying bond-forming/breaking […]

The NSF Center for Integrated Catalysis is delighted to announce that it will be hosting a monthly webinar series. The next webinar of this series will be held on Tuesday, January 19th, 2021 at 1:00 PM.  We are pleased to invite all students, postdocs, faculty, and staff.

"Chemical and Biological Design Approaches to Controlling Protons, Electrons, and Substrates for Sustainable Catalysis"  Abstract: The reductive transformation of small molecules into value-added products represents an attractive way to store sustainable energy in chemical bonds. Achieving this efficiently and selectively requires the careful management of not only the substrate and intermediates, but also the proton and […]

Predicting material properties with the help of machine learning A central goal of computational physics and chemistry is to predict material properties using first-principles methods based on the fundamental laws of quantum mechanics. However, the high computational costs of these methods typically prevent rigorous predictions of macroscopic quantities at finite temperatures, such as chemical potential, […]

Molecules in quantum motion In order to fully understand the nature of chemical reactions and molecular properties, we need to simulate both the electronic and vibrational motion quantum mechanically. However, simulations of quantum many body systems, such as molecules, scale exponentially with system size. I will explain how to tame this ‘curse of dimensionality’ by […]

“ Exploring Metalloenzymes for Therapeutics and Sustainable Catalysis”  Abstract: Metalloenzymes are at the heart of numerous biological processes ranging from respiration and photosynthesis to natural product biosynthesis. Research in the Bhagi-Damodaran lab focuses on investigating structure, function and reaction mechanisms of metalloenzymes, and developing rational approaches to modulate their biological activities. Drawing from the core […]

"Structural Evidence for Dynamic Nitrogenase Metalloclusters" Abstract: Nitrogenase catalyzes dinitrogen reduction to ammonia and is the only enzyme capable of supplying the world with a reduced form of ‘N’ that can be directly incorporated into biomolecules such as DNA and proteins. The most well-studied nitrogenase, molybdenum nitrogenase, consists of two component proteins, the Fe protein […]