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Education

Ph.D., Chemistry, Emory University

M.S., Chemistry (Diplom Chemiker), University of Siegen (Germany)

Chemisch Technischer Assistent, Berufskolleg Olsberg, (Germany)

Biography

Dr. Schnupf went to trade school in Germany to become a Chemischer Technischer Assistant (wet chemist) before he received his MS (Diplom Chemiker) in Theoretical Chemistry from the University of Siegen (Germany), under the direction of Prof. Dr. Ralph Jaquet, focusing on scattering theory. After graduating from the University of Siegen, he moved to Emory University in Atlanta, where he earned his Ph.D. in physical chemistry under the guidance of Prof. Michael Heaven and Prof. Keiji Morokuma. During his graduate studies, he shifted his focus from Laser-Induced Spectroscopy of open-shell systems to a more computational approach simulating the electronic structure of van der Waals open-shell systems. After his graduate studies, Dr. Schnupf spent some time as a postdoc at Sandia National Labs in Livermore, California, studying gas phase kinetics utilizing one of the early prototype Linux clusters in the country. After his postdoc, Dr. Schnupf taught for several years at Troy University before stopping at ������ý��Ƶ in 2003-2005 as a visiting assistant professor. After his first stay at ������ý��Ƶ, Dr. Schnupf continued his professional development, working for several years as a research chemist at the USDA’s National Center for Agricultural Utilization Research (NCAUR) in Peoria, IL, investigating the structural behavior of amylose/cellulosic fragments in solution using density functional theory. After his stay at the USDA, he spent three years at Cornell University at the Department of Food Science, working with Prof. John Brady on a multitude of projects, including the simulation of carbohydrates interacting with each other and with proteins, either as substrates for enzymes, ligands for carbohydrate-binding proteins like lectins, or in general non-specific interactions, and the hydration of planar hydrophobic species. In 2014, Dr. Schnupf returned to ������ý��Ƶ as a chemistry lecturer and joined the Department in 2016 as a new faculty member. During his thirty-plus year-long career, Dr. Schnupf has co-authored more than fifty peer-reviewed articles published in high-impact chemical physics journals. In addition, he has presented his research findings at more than thirty national and international conferences.

Teaching

Dr. Schnupf’s primary teaching responsibility is the General Chemistry and Physical Chemistry sequence. In the past, he has taught courses in Fundamentals of General Chemistry and Lab, General Chemistry I&II and Lab, Engineering Chemistry, Organic Chemistry I&II and Lab, Physical Chemistry I&II and Lab, Molecular Modeling, Environmental Chemistry (undergraduate and graduate) and Lab, Quantum Chemistry (undergraduate and graduate), Heterocyclic Chemistry, Molecular Spectroscopy, Analytic Chemistry Lab, Physical Science and Lab. In addition, Dr. Schnupf also taught online courses in General Chemistry, Physical Science and Lab, and Environmental Chemistry.

Scholarship

The research activities of the Schnupf research group are in chemical physics, developing and utilizing innovative computational techniques/methodologies to solve problems related to biomolecule structure/function relationships. Specifically, we use computer simulations and formal theory to study problems in carbohydrate and biomolecule chemistry, focusing on structure/function relationships, polymer property prediction, enzymatic biomass conversion, and structural behavior of DNA and RNA fragments. Our research aims to understand and predict how biomolecules behave in their natural environment and how water controls their behavior. Using a range of theoretical and computational tools (e.g., molecular dynamics, density functional theory, statistical thermodynamics, and solvation theories), we can learn both how a molecule’s structure and interactions with other molecules are influenced by water structuring around them and how local effects give rise to mesoscale structure and bulk phase behavior.

For more information regarding work in the Schnupf group, see our website at:

 

The Schnupf group collaborates with the research groups at ������ý��Ƶ, Emory University, Cornell University, USDA-ARS, Nagoya University, and Yokohama National University.

SELECTED PUBLICATIONS

Vafaei S.; Wolosz A.; Ethridge C.; Schnupf U.; Hattori N., Sugiura T.; Manseki K., “Elucidation of the Crystal Growth Characteristics of SnO₂ Nanoaggregates Formed by Sequential Low-Temperature Sol-Gel Reaction and Freeze Drying”, Nanomaterials 2021, 11, 1738.

Jou I. A.; Caterino M.; Schnupf U.; Rizzo R.; Cescutti P.; Brady J.W., “Ramachandran conformational energy maps for disaccharide linkages found in Burkholderia multivorans biofilm polysaccharides,” Int. J. Bio. Macro. 2020, 143, 501-509.

Rönnols J.; Engström O.; Schnupf U.; Säwén E.; Brady J.W.; Widmalm G., “Interresidual hydrogen bonding in carbohydrates unraveled by NMR spectroscopy and molecular dynamics simulations,” Chem. Bio. Chem. 2019, 20(19), 2519-2528.

Lee K.H.; Schnupf U.; Sumpter B.G.; Irle S.; “Performance of Density-​Functional Tight-​Binding in Comparison to Ab Initio and First-​Principles Methods for Isomer Geometries and Energies of Glucose Epimers in Vacuo and Solution,” ACS Omega 2018, 3.

Arifin; Yokogawa D.; Schnupf U.; Irle S., “Statistical Mechanics Based Theoretical Investigation of Solvation Effects on Glucose Anomer Preference,” J. Phys. Chem. B. 2018, 122, 290-296.

Schnupf, and J. W. Brady, “Water Structuring above solutes with planar hydrophobic surfaces,” Phys. Chem. Chem. Phys. 2017, 19, 11851-11863.

For a comprehensive list, see:

CONFERENCE PAPERS, POSTERS, AND INVITED TALKS

Schnupf, A. Cesaro, and J.W. Brady, “Molecular Dynamics Study of the Structural Behavior of TBA-15 in the presence of monovalent ions”, Abstracts of Papers, 263rd ACS National Meeting, San Diego, CA, United States, March 2-24, 2022.

Spatafore and U. Schnupf, “Computational study of trehalose: Structure, energetics, and development of highly accurate potential energy maps using density-functional tight-binding,” Abstract of Papers, 55th Midwest Regional Meeting of the American Chemical Society, Springfield, MO, October 20-22 (2021).

Schnupf, A. Cesaro, and J.W. Brady, “Molecular Dynamics Study of the Structural and Hydration Behavior of TBA-15”, Abstracts of Papers, 262nd ACS National Meeting, Atlanta, GA, United States, August 22-26, 2021.

Schnupf, M. Caterino and J.W. Brady, “Molecular Dynamics Study on the Stability of G-quadruplexes in the presents of Incorporated Mono-Valent Metal Ions and Small Drug Molecules,” Abstracts of Papers, 258th ACS National Meeting, San Diego, CA, United States, August 25-29, 2019.

Schnupf, “The Complexity of Sugars: How Big is that Conformational Space?” WPI-ITbM International Mini-Workshop “Approximate DFT Methods for Extended Systems,” Nagoya University, Nagoya, Japan, June 2016.

Schnupf, “Water Structuring Above Planar Hydrophobic Surfaces,” WPI-ITbM Nagoya University, Nagoya, Japan, June 2016.

Schnupf, “Understanding the Energetics and Structural Features of Cellulose in Solution: A DFT and DFT-MD study of implicit and explicit solvated Cellulose Fragments,” Kyoto University, Kyoto, Japan, November 2013.

Schnupf, “Understanding the Energetics and Structural Features of Cellulose in Solution: A DFT and DFT-MD study of implicit and explicit solvated Cellulose Fragments,” Tokyo University, Tokyo, Japan, November 2013.

Schnupf, “DFT-MD Studies of Amylose Dimers: Amylopectin Initiation and Importance of Dispersion,” Yokohama National University, Yokohama, Japan, October 2013.

Service

Dr. Schnupf is involved in a number of departmental, college, and university committees. In addition, he also teaches courses for the Osher Lifelong Learning Institute (OLLI). Since 2021, he is also the local ACS coordinator and host for the U.S. National Chemistry Olympiad sponsored by the American Chemical Society.

https://sites.google.com/fsmail.bradley.edu/schnupf-computational-group?usp=sharing