Principal Investigator
David C. Cantu
Assistant Professor
Chemical and Materials Engineering
University of Nevada, Reno
Publications
Recent publications from our group:
O’Brien RD, Summers TJ, Kaliakin DS, Cantu DC, “The solution structures and relative stability constants of lanthanide-EDTA complexes predicted from computation”, Physical Chemistry Chemical Physics, 2022, 24, 10263-10271. DOI: 10.1039/D2CP01081J
Caswell BT, Carvalho CC, Nguyen H, Roy M, Nguyen T, Cantu DC, “Thioesterase enzyme families: functions, structures, and mechanisms”, Protein Science, 2022, 31, 652-676. DOI: 10.1002/pro.4263
Driscoll DM, Shiery RC, Balasubramanian M, Fulton JL, Cantu DC, “Ionic contraction across the lanthanide series decreases the temperature-induced disorder of the water coordination sphere”, Inorganic Chemistry, 2022, 61, 287-294. DOI: 10.1021/acs.inorgchem.1c02837
Shiery RC, Cooper KA, Cantu DC “Computational Prediction of All Lanthanide Aqua Ion Acidity Constants”, Inorganic Chemistry, 2021, 60, 10257-10266. DOI: 10.1021/acs.inorgchem.1c0062
Shiery RC, McElhany SJ, Cantu DC, "Effect of Lanthanum Ions on the Brønsted Acidity of Faujasite and Implications for Hydrothermal Stability", The Journal of Physical Chemistry C, 2021, 125, 13649 - 13657. DOI: 10.1021/acs.jpcc.1c02932
Cantu DC, "Predicting lanthanide coordination structures in solution with molecular simulation", Methods in Enzymology, 2021, 651, 193 - 233. DOI: 10.1016/bs.mie.2021.02.002
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
Research Directions
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.
Resource: Download our lanthanide pseudopotentials and basis sets (LnPP1) formatted for CP2K
Thioester-active enzymes
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.
Resource: The thioester-active enzyme (ThYme) database.
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.
Group Members
Current
Postdocs & Visiting Scholars
Thomas Summers: Joined 2021
Caio Carvalho: Joined 2020
Graduate Students
Gerra Licup, MS Student, Chemical Engineering, Joined 2022
Ravi O'Brien: MS Student, Chemical Engineering, Joined 2021
Richard Shiery: PhD Student, Chemical Engineering, Joined 2018
Undergraduate Students
Ian Murray: Joined 2022 (Chemistry, University of Nevada, Reno)
Jesus Diaz Sanchez: Joined 2022 (Chemistry, University of Nevada, Reno)
Past
Postdocs & Visiting Scholars
Danil Kaliakin: 2020 – 2020
Graduate Students
Benjamin Caswell: MS, Chemical Engineering, 2022
Timothy Mott: MS, Chemical Engineering, 2020
Undergraduate Students
Stuart McElhany: 2019 - 2021 (Chemical Engineering, University of Nevada, Reno)
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)