Udo Schnupf

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 PhD 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 postdoc at Sandia National Labs at 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 making his first stop at Bradley University in 2003-2005 as visiting assistant professor. After his first stay at Bradley 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 Bradley as lecturer in chemistry and finally joining the Department of in 2016 as a new faculty member. During his twenty plus year long career Dr. Schnupf has co-authored 40 peer reviewed articles that are published in high impact journals for the field of chemical physics, and has presented his research findings at more than twenty 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 the following courses: 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, Environmental Chemistry (undergraduate and graduate) and Lab, Quantum Chemistry (graduate), Heterocyclic Chemistry, Molecular Spectroscopy, Analytic Chemistry Lab, Physical Science and Lab. In addition, Dr. Schnupf also taught online courses in General Chemistry I&II, Physical Science and Lab, and Environmental Chemistry.

Scholarship

The research activities of the Schnupf research group are in chemical-physics, developing and utilizing cutting edge experimental (in collaboration) and computational techniques/methodologies to solve problems related to structure/function relationships of biomolecules. Specifically, we use computer simulations and formal theory to study problems in the field of carbohydrate and protein chemistry, focusing on structure/function relationships, polymer property prediction, and enzymatic biomass conversion.  Our research goals are to understand and predict how carbohydrates and other 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 is influenced by water structuring around them, and how local effects give rise to mesoscale structure and bulk phase behavior.

The Schnupf group has active collaborations with the research groups at Bradley University, Emory University, Cornell University, USDA-ARS, Nagoya University, and Yokohama National University, working on topics ranging from “optically pumped lasers” to “water contribution to ligand recognition by proteins”.

PUBLICATIONS from 2011 to 2016:

Miyamoto, H.; Schnupf, U.; Crowley, M.; Brady, J. “Comparison of the simulations of cellulosic crystals with three carbohydrate force fields”, Carbohydrate Research 2016, 422, 17-23.

Miyamoto, H.; Schnupf, U.; Ueda, K.; Yamane, C. “Dissolution mechanism of cellulose in a solution of aqueous sodium hydroxide revealed by molecular dynamics simulations”, Nordic Pulp & Paper Research Journal 2015, 30, 67-77.

Price, N.; Momany, F.; Schnupf, U.; Naumann, T. “Structure and disulfide bonding pattern of the hevein-like peptide domains from plant class IV chitinase”, Physiological and Molecular Plant Pathology 2015, 89, 25-30.

Miyamoto, H.; Schnupf, U.; Brady, J. “Water Structuring over the surface of Cellulose”, Journal of Agricultural and Food Chemistry 2014, 62(46), 11017-11023.

Momany, F.A. and Schnupf, U. “DFT optimization and DFT-MD studies of glucose, ten explicit water molecules enclosed by an implicit solvent, COSMO”, Computational and Theoretical Chemistry 2014, 1029, 57-67.

Schnupf, U. and Momany, F.A. “COSMO-DFTr Study of Cellulose Fragments: Structural Features, Relative Energy, and Hydration Energies”, Computational and Theoretical Chemistry 2012, 999, 138-151.

Tavagnacco, L.; Engström, O.; Schnupf, U.; Saboungi, M.L.; Himmel, M.; Widmalm, G.; Cesàro, A.; Brady, J.W. “Caffeine and Sugars Interact in Aqueous Solutions: A Simulation and NMR Study”, Journal of Physical Chemistry B 2012, 116, 11701-11711.

Schnupf, U. and Momany, F.A. “DFT Energy Optimization of a Large Carbohydrate: Cyclomalto-hexaicosaose (CA-26)”, Journal of Physical Chemistry B (invited paper Harold Scheraga Festschrift) 2012, 116, 6618-6627.

Momany, F.A. and Schnupf, U. “DFTr Studies of Five and Six Residue Cyclic-b-1-4) Cellulosic Molecules”, Biopolymers 2012, 97, 568-576.

Brady, J.W.; Tavagnacco, L.; Ehrlich, A.; Chen, M.; Schnupf, U.; Himmel, M.E.; Saboungi, M.L.; Cesaro, A. “Weakly-hydrated surfaces and the binding interactions of small biological solutes.”, European Journal of Biochemistry 2012, 41, 369-377.

Tavagnacco, L.; Mason, P.E.; Schnupf, U.; Pitici, F.; Zhong, L.; Himmel, M.E; Crowley, M.; Cesaro, A.; Brady, J.W. “Sugar-binding sites on the surface of the carbohydrate-binding module of CBH I from Trichoderma reesei .”, Carbohydrate Research 2011, 346, 839-846.

Momany F.A. and Schnupf, U. “DFTMD Studies of b-cellobiose: Conformational Preference using Implicit Solvent.”, Carbohydrate Research 2011, 346, 619-630.

Tavagnacco, L.; Schnupf, U.; Mason, P.E.; Cesàro, A.; Brady, J.W “Molecular Dynamics Simulation Studies of Caffeine Aggregation in Aqueous Solution”, Journal of Physical Chemistry B 2011, 115, 10957-10966.

Schnupf U. and Momany, F.A. “Rapidly calculated DFT relaxed iso-potential j/y maps: b-cellobiose”, Cellulose 2011, 18, 859-887.

Bartelt, R.J.; Zilkowski, B.W.; Cosse, A.A.; Vermillion, K.; Schnupf, U.; Momany, F.A. “New Male-specific Sesquiterpenes from Phyllotreata Flea Beetles”, Journal of Natural Products 2011, 74(4), 585-595.

For a comprehensive list see: https://www.researchgate.net/profile/Udo_Schnupf

CONFERENCE PAPERS, POSTERS AND INVITED TALKS (2011-2016)

U. 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.

U. Schnupf, “Water Structuring Above Planar Hydrophobic Surfaces”, Yokohama National University, Yokohama, Japan, June 2016.

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

U. 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.

U. 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.

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

U. Schnupf, “COSMO-DFT Study of Carbohydrate Fragments: Structural Features, Relative Energy, and Hydration Energies”, Tokushima University, Tokushima, Japan, October 2013.

U. Schnupf, “COSMO-DFT Study of Carbohydrate Fragments: Structural Features, Relative Energy, and Hydration Energies”, Nagoya University, Nagoya, Japan, March 2013.

U. Schnupf, “COSMO-DFT Study of Carbohydrate Fragments: Structural Features, Relative Energy, and Hydration Energies”, Yokohama National University, Yokohama, Japan, March 2013.

U. Schnupf, “COSMO-DFT Study of Cellulose Fragments: Structural Features, Relative Energy, and Hydration Energies”, Yokohama National University, Yokohama, Japan, March 2013.

U. Schnupf, “PHI/PSI Free Energy Maps with AMBER and GROMACS”, Yokohama National University, Yokohama, Japan, March 2013.

F.A. Momany and U. Schnupf, “Conformational studies of Cellulose Fragments by DFT”, Abstract of Papers,40^th Great Lakes Regional Meeting of the ACS, La Crosse, WI, United States, June 5-8, 2013.

F.A. Momany and U. Schnupf, “DFT molecular simulations of solvated glucose dimers: Explicit vs. implicit water.”, Abstract of Papers, 244th ACS National Meeting & Exposition, Philadelphia, PA, United States, August 19-23, 2012.

J.W. Brady, J. Matthews, J. Wohlert, M. Bergenstrale, U. Schnupf, M. Crowley, Y. Bomble, M. Himmel, M. Chen, H. Miyamoto, “Cellulose Structure and Hydrophobicity”, Abstract of Papers, 243^rd ACS National Meeting, San Diego, CA, March 25-29, 2012.

F.A. Momany and U. Schnupf, “DFT studies of the hydrate carbohydrate, glucose: Optimization and DFTMD simulations of ten explicit waters superimposed with an implicit salvation method, COSMO.”, 42^nd Central Regional Meeting of the ACS, Indianapolis, IN, June 8-10, 2011.

U. Schnupf, “Family 61: Preliminary Investigation”, NREL, Golden, CO, June 24^th, 2011.

Service

Dr. Schnupf is involved in several committees at the departmental, college and university level.