Projects

Advanced Starch-Based Materials for Non-Food Applications Appropriated (D)   Accession Number: 408496

Publications

Density functional study of the infrared spectrum of glucose and glucose monohydrates in the OH stretch region - (Peer Reviewed Journal) - (13-Mar-09)

Dft Conformation and Energies of Amylose Fragments at Atomic Resolution Part 2: ¿band-Flip¿ and ¿kink¿ Forms of Alpha-Maltotetraose - (Peer Reviewed Journal)

Schnupf, U., Willett, J.L., Momany, F.A. 2009. DFT conformation and energies of amylose fragments at atomic resolution part 2: ¿band-flip¿ and ¿kink¿ forms of alpha-maltotetraose. Carbohydrate Research. 344(1):374-383.

Dft Conformation and Energies of Amylose Fragments at Atomic Resolution Part I: Syn Forms of Alpha-Maltotetraose - (Peer Reviewed Journal)

Schnupf, U., Willett, J.L., Bosma, W.B., Momany, F.A. 2009. DFT Conformation and Energies of Amylose Fragments at Atomic Resolution Part I: Syn Forms of Alpha-Maltotetraose. Carbohydrate Research. 344(1):362-373.

Dft Conformational Studies of Alpha-Maltotriose - (Peer Reviewed Journal)

Schnupf, U., Willett, J.L., Bosma, W., Momany, F.A. 2008. DFT conformational studies of alpha-maltotriose. Journal of Computational Chemistry. 29(7):1103-1112.

Dft Study of Alpha-Maltose: Influence of Hydroxyl Orientations on the Glycosidic Bond - (Peer Reviewed Journal)

Momany, F.A., Schnupf, U., Willett, J.L., Bosma, W. 2007. DFT study of alpha-maltose: influence of hydroxyl orientations on the glycosidic bond. Structural Chemistry. 18(5):611-632.

DFT studies of the disaccharide, a-maltose: relaxed isopotential maps. - (Peer Reviewed Journal)

Schnupf, U., Willett, J.L., Bosma, W., Momany, F.A. 2007. DFT studies of the disaccharide, a-maltose: relaxed isopotential maps. Carbohydrate Research. 342(15):2270-2285.

Differential El Ion Fragmentation Pathways for Peracetylated C-Glycoside Ketals - (Abstract)

Adeuya, A., Momany, F.A., Price, N.P. 2007. Differential El Ion Fragmentation Pathways for Peracetylated C-Glycoside Ketals [abstract]. American Society for Mass Spectrometry. Paper No. TP200. 18:57S.

Differential EI Fragmentation Pathways for Peracetylated C-Glycoside Ketones as a Consequence of Bicyclic Ketal Ring Structures - (Peer Reviewed Journal)

Price, N.P., Momany, F.A., Adeuya, A. 2007. Differential EI fragmentation pathways for peracetylated C-glycoside ketones as a consequence of bicyclic ketal ring structures. Journal of Mass Spectrometry. 43:53-62.

Dft Study of a and B-D-Allopyranose at the B3lyp/6-311++g** Level of Theory - (Peer Reviewed Journal)

Schnupf, U., Willett, J.L., Bosma, W.B., Momany, F.A. 2006. DFT study of Alpha- and BETA-allopyranose at the B3LYP/6-311++G* level of theory. Carbohydrate Research. 342:196-216.

Stepwise Hydration of Cellobiose by Dft Methods: 1. Conformational and Structural Changes Brought About by the Addition of One to Four Water Molecules. - (Peer Reviewed Journal)

Bosma, W., Appell, M.D., Willett, J.L., Momany, F.A. 2006. Stepwise hydration of cellobiose by DFT methods: 1. Conformational and structural changes brought about by the addition of one to four water molecules. Journal of Molecular Structure (Theochem). 776:1-19.

Stepwise Hydration of Cellobiose by Dft Methods: 2. Energy Contributions to Relative Stabilities of Cellobiose (H2o)1-4 Complexes - (Peer Reviewed Journal)

Bosma, W., Appell, M.D., Willett, J.L., Momany, F.A. 2006. Stepwise hydration of cellobiose by DFT methods: 2. Energy contributions to relative stabilities of cellobiose (H2O)1-4 complexes. Journal of Molecular Structure (Theochem). 776:21-31.

Dft Studies of Dp-4 Amylose Fragments: Comparison with the Disaccharide Maltose - (Abstract)

Momany, F.A., Schnupf, U., Willett, J.L., Bosma, W. 2006. Dft studies of dp-4 amylose fragments: comparison with the disaccharide maltose [abstract]. American Chemical Society. Paper No. 105.

Dft Study of Carbohydrates: a Comparison Between the Epimers of Glucose - (Abstract)

Schnupf, U., Willett, J.L., Momany, F.A. 2006. DFT study of carbohydrates: A comparison between the epimers of glucose [abstract]. Midwest Chemistry Conference. n.10.

Determination of the Preferred Conformation of the Bicyclic Galerucella Pheromone Using Density Functional Theory Optimization and Calculations of Chemical Shifts - (Peer Reviewed Journal)

Bosma, W.B., Bartelt, R.J., Momany, F.A. 2006. Determination of the preferred conformation of the bicyclic Galerucella pheromone using density functional theory optimization and calculations of chemical shifts. Journal of Organic Chemistry. 71(13):4748-4758.

Molecular Dynamics Simulations of a Cyclic-Dp-240 Amylose Fragment: Glass Transition Temperature Study - (Abstract)

Momany, F.A., Willett, J.L. 2006. Molecular dynamics simulations of a cyclic-DP-240 amylose fragment: glass transition temperature study [abstract]. 37th Great Lakes Regional Meeting. p.173.

Solvation Studies by Dft of Carbohydrates: A/b-Anomeric Ratios of Epimers of Glucose Using a Continuum-Solvation Model (Cosmo). - (Abstract)

Schnupf, U., Willett, J.L., Momany, F.A. 2006. Solvation studies by DFT of carbohydrates: A/B-anomeric ratios of epimers of glucose using a continuum-solvation model (cosmo) [abstract]. American Chemical Society. n.130.

Computer Modeling of B-Cellobiose in a Solvent Environment: Dft Calculations Using Implicit and Explicit Solvent Models - (Abstract)

Bosma, W., Schnupf, U., Willett, J.L., Momany, F.A. 2006. Computer modeling of b-cellobiose in a solvent environment: DFT calculations using implicit and explicit solvent models [abstract]. American Chemical Society. n.16.

Dft Study of a and B-D-Galactopyranose at the B3lyp/6-311++g** Level of Theory - (Peer Reviewed Journal)

Momany, F.A., Appell, M.D., Willett, J.L., Schnupf, U., Bosma, W.B. 2006. DFT study of A- and B-D-galactopyranose at the B3lYP/6-311++G** level of theory. Carbohydrate Research. p.525-537.

Structural Characterization of A-Zein - (Peer Reviewed Journal)

Momany, F.A., Sessa, D.J., Lawton Jr, J.W., Selling, G.W., Hamaker, S.A., Willett, J.L. 2005. Structural characterization of a-zein. Journal of Agriculture and Food Chemistry. 54:p.543-547.

Dft Studies of Hydrated Carbohydrates:explicit Water Molecule Around Glucose and Cellobiose Geometry Optimized at B3lyp/6-311++g** - (Abstract)

Momany, F.A., Willett, J.L., Appell, M.D., Bosma, W. 2005. DFT studies of hydrated carbohydrates:explicit water molecule around glucose and cellobiose geometry optimized at B3lYP/6-311++G** [abstract]. CD-ROM. International Chemical Congress of Pacific Basin.

Calculations to Determine the Experimental Conformation of a Cyclic Insect Pheromone Using a Novel Multi-Faceted Ab Initio Approach - (Abstract)

Momany, F.A., Willett, J.L., Bosma, W. 2005. Calculations to determine the experimental conformation of a cyclic insect pheromone using a novel multi-faceted ab initio approach [abstract]. American Chemical Society. Paper No. 98.

Stepwise Hydration of a Disaccharide: Dft Calculations of Structural and Energetic Changes As 1 to 4 Water Molecules Are Added to B-Cellobiose - (Abstract)

Bosma, W., Appell, M.D., Willett, J.L., Momany, F.A. 2005. Stepwise hydration of a disaccharide: DFT calculations of structural and energetic changes as 1 to 4 water molecules are added to b-cellobiose [abstract]. American Chemical Society. Paper No.94.

B3lyp/6-311++g** Geometry Optimization Study of Pentahydrates of Alpha and Beta-D-Glucopyranose - (Peer Reviewed Journal)

Momany, F.A., Appell, M.D., Willett, J.L., Bosma, W.B. 2005. B3lyp/6-311++g** geometry optimization study of pentahydrates of alpha- and beta-d-glucopyranose. Carbohydrate Research. 340:1638-1655.

Calculations to Determine the Experimental Conformation of a Cyclic Insect Pheromone Using a Novel Multi-Faceted Ab Initio Approach - (Abstract)

Bosma, W.B., Bartelt, R.J., Momany, F.A. 2005. Calculations to determine the experimental conformation of a cyclic insect pheromone using a novel multi-faceted ab initio approach [abstract]. Midwest Theoretical Conference. p.10.

Modeling Bacterial Udp-Hexnac:polyprenol-P Hexnac-1-P Transferases. - (Review Article)

Price, N.P., Momany, F.A. 2005. Modeling bacterial UDP-HexNAc:polyprenol-P HexNAc-1-P transferases. Glycobiology. 15(9):29R-42R.

Dft Study of Alpha and Beta-D-Mannopyranose Atthe B3lyp/6-311++g** Level - (Peer Reviewed Journal)

Appell, M.D., Willett, J.L., Momany, F.A. 2005. Dft study of alpha- and beta-d-mannopyranose at the b3lyp/6-311++g** level. Carbohydrate Research. 340:459-468.

Alternansucrase Acceptor Reactions with D-Tagatose and L-Glucose - (Peer Reviewed Journal)

Cote, G.L., Dunlap, C.A., Appell, M.D., Momany, F.A. 2005. Alternansucrase acceptor reactions with d-tagatose and l-glucose. Carbohydrate Research. 340:257-262.

Conformational Analysis of Chirally-Deuterated Tunicamycin As An Active Site Probe of Udp-N-Acetylhexosamine: Polyprenol-P-N-Acetylhexosamine-1-P Translocases - (Peer Reviewed Journal)

Xu, L., Appell, M.D., Kennedy, S., Momany, F.A., Price, N.P. 2004. Conformational analysis of chirally-deuterated tunicamycin as an active site probe of UDP-N-acetylhexosamine: polyprenol-p-N-acetylhexosamine-1-p translocases. Biochemistry. 43:13248-13255.

Density Functional Study of Cellobiose Hydrates - (Abstract)

Bosma, W.B., Appell, M.D., Willett, J.L., Momany, F.A. 2004. Density functional study of cellobiose hydrates [abstract]. American Chemical Society. p.189.

Molecular Dynamics Simulations of Amylose Fragments with Cross-Linking Reagents:glass Transition Temperatures of Epichlorohydrin Bridged Complexes - (Abstract)

Momany, F.A., Willett, J.L. 2004. Molecular dynamics simulations of amylose fragments with cross-linking reagents:glass transition temperatures of epichlorohydrin bridged complexes [abstract]. American Chemical Society. 190:416.

B3lyp/6-311++g**study of Conformational Preferences and Thermodynamic Properties of Disaccharides - (Abstract)

Appell, M.D., Cote, G.L., Dunlap, C.A., Willett, J.L., Momany, F.A. 2004. B3lyp/6-311++g**study of conformational preferences and thermodynamic properties of disaccharides [abstract]. American Chemical Society. 189:413.

Application of Chirally-Deuterated (S)-D-(6-**2h1)glucose to Biosynthetic Studies of Microbial Carbohydrates - (Abstract)

Xu, L., Kennedy, S.D., Momany, F.A., Price, N.P. 2004. Application of chirally-deuterated (S)-D-(6-**2H1)glucose to biosynthetic studies of microbial carbohydrates [abstract]. FASEB Summer Research Conference: Microbial polysaccharides of medical, agricultural, and industrial importance, June 5-10, 2004, Tucson, Arizona. p. 12.

Density Functional Study of the Chair Forms of Alpha and Beta-D-Allopyranose at the B3lyp/6-311++g** Level. - (Abstract)

Appell, M.D., Willett, J.L., Momany, F.A. Density functional study of the chair forms of alpha- and beta-d-allopyranose at the b3lyp/6-311++g** level. Midwest Theoretical Chemistry Conference. 2004. {abstract} p. 16.

B3lyp/6-311++g**geometry Optimization of the Chair Forms of Alpha and Beta-D-Mannopyranose - (Abstract)

Appell, M.D., Willett, J.L., Momany, F.A. 2004. B3lyp/6-311++g**geometry optimization of the chair forms of alpha- and beta-d-mannopyranose. Computational Chemistry Gordon Research Conference. Abstract no. 4.

Dft Study of Hydrated Carbohydrates: the Elusive Hessian - (Abstract)

Momany, F.A., Appell, M.D., Willett, J.L. 2004. Dft study of hydrated carbohydrates: the elusive hessian. {abstract} p. 147.

B3lyp/6-311++g** Study of Monohydrates of a and B-D-Glucopyranose: Hydrogen Bonding, Stress Energies, and Effect of Hydration on Internal Coordinates - (Peer Reviewed Journal)

Momany, F.A., Appell, M., Strati, G., Willett, J.L. 2004. B3LYP/6-311++G** study of monomhydrates of x - and B-D glucopyranose; hydrogen bonding, stress energies, and effect of hydration of internal coordinates. Carbohydrate Research. n. 339. p. 553-567.

B3lyp/6-311++g** Study of a-and B-D-Glucopyranose and 1,5-Anhydro-Glucitol:4c1 and 1c4 Chairs, 3,0b and B3,0 Boats, and Skew-Boat Conformations - (Peer Reviewed Journal)

Appell, M., Strati, G., Willett, J.L., Momany, F.A. 2004. B3LYP/6-311++G** study of z-and B-D-glucopyranose and 1,5-anhydro-D-glucitol:4C1 and 1C4 chairs, 3,0 B and B 3,0 boats, and skew-boat conformations. Carbohydrate Research. n. 339. p. 537-551.

Water Transport and Motion in Starch-Based Biodegradable Materials - (Abstract)

Momany, F.A., Willett, J.L. 2004. Water transport and motion in starch based biodegradable materials. Abstract p. 410-423.

Oxidation and Metal Ion Affinities of a Novel Cyclic Tetrasaccharide - (Abstract)

Dunlap, C.A., Cote, G.L., Momany, F.A. 2003. Oxidation and metal ion affinities of a novel cyclic tetrasaccharide [abstract]. Proceedings of American Chemical Society. p. 51.

Oxidation and Metal Ion Affinities of a Novel Cyclic Tetrasaccharide - (Peer Reviewed Journal)

Dunlap, C.A., Cote, G.L., Momany, F.A. 2003. Oxidation and metal ion affinities of a novel cyclic tetrasaccharide. Carbohydrate Research. 338:2367-2373.

B3lyp/6-311++g** Studies on Carbohydrates:effect of Explicit Water Molecules on the Conformation and Energies of Selected Mono and Disaccharides - (Abstract)

MOMANY, F.A., APPELL, M.D., WILLETT, J.L. B3LYP/6-311++G** STUDIES ON CARBOHYDRATES:EFFECT OF EXPLICIT WATER MOLECULES ON THE CONFORMATION AND ENERGIES OF SELECTED MONO- AND DISACCHARIDES. MIDWEST THEORETICAL CHEMISTRY CONFERENCE. 2003. Abstract p. 80.

B3lyp/6-311++g** Study of the Boat Forms of Alpha and Beta-Glucopyranose and Its Monosubstituted Epimers - (Abstract)

APPELL, M.D., MOMANY, F.A., WILLETT, J.L. B3LYP/6-311++G** STUDY OF THE BOAT FORMS OF ALPHA- AND BETA-GLUCOPYRANOSE AND ITS MONOSUBSTITUTED EPIMERS. MIDWEST THEORETICAL CHEMISTRY CONFERENCE. 2003. Abstract p. 103.

B3lyp/6-311++g** Studies on Hydrates of Carbohydrates:effect of Explicit Water Molecules on the Conformation and Energies of Selected Mono and Di-Saccharides. - (Abstract)

MOMANY, F.A., APPELL, M.D., WILLETT, J.L. B3LYP/6-311++G** STUDIES ON HYDRATES OF CARBOHYDRATES:EFFECT OF EXPLICIT WATER MOLECULES ON THE CONFORMATION AND ENERGIES OF SELECTED MONO- AND DI-SACCHARIDES.. MEETING ABSTRACT. 2003. Abstract p. 80.

B3lyp/6-311++g** Study of the Boat Forms of Alpha and Beta-Glucopyranose and Its Monosubstituted Epimers. - (Abstract)

APPELL, M.D., MOMANY, F.A., WILLETT, J.L. B3LYP/6-311++G** STUDY OF THE BOAT FORMS OF ALPHA- AND BETA-GLUCOPYRANOSE AND ITS MONOSUBSTITUTED EPIMERS.MEETING ABSTRACT. 2003. Abstract p. 100.

A New Look at An Old Protein: Alpha-Zein - (Proceedings/Symposium)

MOMANY, F.A., SESSA, D.J., LAWTON JR, J.W., WILLETT, J.L. A NEW LOOK AT AN OLD PROTEIN: ALPHA-ZEIN. UNITED STATES JAPAN NATURAL RESOURCES PROTEIN PANEL. 2002.

B3lyp/6-311++g**study of the Boat Conformations of Glucose - (Abstract)

APPELL, M.D., MOMANY, F.A., WILLETT, J.L. B3LYP/6-311++G**STUDY OF THE BOAT CONFORMATIONS OF GLUCOSE. AMERICAN CHEMICAL SOCIETY ABSTRACTS. 2003. Abstract p. 35.

Total Synthesis of Himachalene Sesquiterpenes of Aphthona and Phyllotreta Flea Beetles - (Peer Reviewed Journal)

BARTELT, R.J., WEISLEDER, D., MOMANY, F.A. TOTAL SYNTHESIS OF HIMACHALENE SESQUITERPENES OF APHTHONA AND PHYLLOTRETA FLEA BEETLES. SYNTHESIS. 2003. v. 1. p. 117-123.

A Dft/ab Initio Study of Hydrogen Bonding and Conformational Preference in Model Cellobiose Analogs Using B3lyp/6-311++g** - (Peer Reviewed Journal)

STRATI, G., WILLETT, J.L., MOMANY, F.A. A DFT/AB INITIO STUDY OF HYDROGEN BONDING AND CONFORMATIONAL PREFERENCE IN MODEL CELLOBIOSE ANALOGS USING B3LYP/6-311++G**. CARBOHYDRATE RESEARCH. 2002. v. 337. p. 1851-1859.

Ab Initio Computational Study of Beta-D-Cellobiose Conformers Using B3lyp/6-311++g** - (Peer Reviewed Journal)

STRATI, G., WILLETT, J.L., MOMANY, F.A. AB INITIO COMPUTATIONAL STUDY OF BETA-D-CELLOBIOSE CONFORMERS USING B3LYP/6-311++G**. CARBOHYDRATE RESEARCH. 2002. v. 337. p. 1833-1849.

A New Look at An Old Protein; Alpha-Zeins - (Abstract)

MOMANY, F.A., SESSA, D.J., LAWTON JR, J.W., WILLETT, J.L. A NEW LOOK AT AN OLD PROTEIN; ALPHA-ZEINS. UNITED STATES JAPAN NATURAL RESOURCES PROTEIN PANEL. 2002. Abstract p. WW1-WW9.