Some of our recent publications:
Kaliakin DS, Sobrinho J, Monteiro JHSK, de Bettencourt-Dias A, Cantu DC, “Solution structure of a europium-nicotianamine complex supports that phytosiderophores bind lanthanides”, Physical Chemistry Chemical Physics, 2021, 23, 4287 - 4299. DOI: 10.1039/d0cp06150f
Shiery RC, Fulton JL, Balasubramanian M, Nguyen MT, Lu JB, Li J, Rousseau R, Glezakou VA, Cantu DC, “Coordination sphere of lanthanide aqua ions resolved with ab initio molecular dynamics and X-ray absorption spectroscopy”, Inorganic Chemistry, 2021, 60, 3117 - 3130. DOI: 10.1021/acs.inorgchem.0c03438
Mott TC, Kivstik PM, Panorska AK, Cantu DC, “Comparing conditional probabilities and statistical independence in layers of protection analysis”, Process Safety Progress, 2020, e12215, DOI: 10.1002/prs.12215
We develop and use molecular simulation, computational chemistry, and bioinformatics techniques in a variety of projects.
Rare Earth Elements in Solution
The separation and purification of rare earth elements is necessary to ensure the supply chain of these critical elements. We predict and resolve the molecular structures of lanthanide-ligand complexes in solution, in the context of rare earth element solvent, or liquid-liquid, extraction. Resolving the molecular structures of lanthanide-ligand complexes in solution is also relevant for medical contrast agents, single molecule magnets, and luminescent molecules.
Rare Earth Elements in Confinement
Rare earth elements, mostly lanthanum, is used to increase the stability of faujasite-based fluid catalytic cracking catalysts, which are key in the refining of crude oil. We study the coordination of rare earth elements in zeolitic confinement, and how that affects that stability and lifetime of zeolites.
Fatty acid and polyketide synthesis enzymes are essential for the biological production of components in foods, insecticides, fungicides, antibiotics, and other chemicals. We build and maintain the ThYme database, which contains most known sequences and structures of enzymes that act on thioesters, classified by sequence similarity into families.
Postdocs & Visiting Scholars
Caio Carvalho: Joined 2020
Benjamin Caswell: MS Student, Chemical Engineering, Joined 2020
Richard Shiery: PhD Student, Chemical Engineering, Joined 2018
Stuart McElhany: Joined 2019 (Chemical Engineering, University of Nevada, Reno)
Postdocs & Visiting Scholars
Danil Kaliakin: 2020 – 2020
Timothy Mott: MS, Chemical Engineering, 2020
Kyle Cooper: 2018 – 2020 (Chemical Engineering, University of Nevada, Reno)
Robin Dietrich: 2018 – 2020 (Materials Science and Engineering, University of Nevada, Reno)
Coleton Meyer: 2017 – 2019 (Chemical Engineering, University of Nevada, Reno)
Aayushman Mishra: 2018 (Summer Intern, Indian Institute of Technology, Bombay)
Shane Johnson: 2018 (Chemical Engineering, University of Nevada, Reno)
Desi Imbiri: 2017 – 2018 (Chemical Engineering, University of Nevada, Reno)
Michelle Nguyen: 2017 – 2018 (Chemical Engineering, University of Nevada, Reno)
Ethan Skemp: 2017 – 2018 (Chemical Engineering, University of Nevada, Reno)