Publications |
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Density functional study of the infrared spectrum of glucose and glucose monohydrates in the OH stretch region
- (Peer Reviewed Journal)
- (13-Mar-09)
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Dft Conformation and Energies of Amylose Fragments at Atomic Resolution Part 2: ¿band-Flip¿ and ¿kink¿ Forms of Alpha-Maltotetraose
- (Peer Reviewed Journal)
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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.
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Dft Conformation and Energies of Amylose Fragments at Atomic Resolution Part I: Syn Forms of Alpha-Maltotetraose
- (Peer Reviewed Journal)
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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.
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Dft Conformational Studies of Alpha-Maltotriose
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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.
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Dft Study of Alpha-Maltose: Influence of Hydroxyl Orientations on the Glycosidic Bond
- (Peer Reviewed Journal)
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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.
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DFT studies of the disaccharide, a-maltose: relaxed isopotential maps.
- (Peer Reviewed Journal)
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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.
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Differential El Ion Fragmentation Pathways for Peracetylated C-Glycoside Ketals
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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.
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Differential EI Fragmentation Pathways for Peracetylated C-Glycoside Ketones as a Consequence of Bicyclic Ketal Ring Structures
- (Peer Reviewed Journal)
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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.
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Dft Study of a and B-D-Allopyranose at the B3lyp/6-311++g** Level of Theory
- (Peer Reviewed Journal)
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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.
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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)
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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.
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Stepwise Hydration of Cellobiose by Dft Methods: 2. Energy Contributions to Relative Stabilities of Cellobiose (H2o)1-4 Complexes
- (Peer Reviewed Journal)
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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.
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Dft Studies of Dp-4 Amylose Fragments: Comparison with the Disaccharide Maltose
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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.
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Dft Study of Carbohydrates: a Comparison Between the Epimers of Glucose
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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.
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Determination of the Preferred Conformation of the Bicyclic Galerucella Pheromone Using Density Functional Theory Optimization and Calculations of Chemical Shifts
- (Peer Reviewed Journal)
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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.
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Molecular Dynamics Simulations of a Cyclic-Dp-240 Amylose Fragment: Glass Transition Temperature Study
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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.
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Solvation Studies by Dft of Carbohydrates: A/b-Anomeric Ratios of Epimers of Glucose Using a Continuum-Solvation Model (Cosmo).
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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.
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Computer Modeling of B-Cellobiose in a Solvent Environment: Dft Calculations Using Implicit and Explicit Solvent Models
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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.
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Dft Study of a and B-D-Galactopyranose at the B3lyp/6-311++g** Level of Theory
- (Peer Reviewed Journal)
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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.
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Structural Characterization of A-Zein
- (Peer Reviewed Journal)
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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.
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Dft Studies of Hydrated Carbohydrates:explicit Water Molecule Around Glucose and Cellobiose Geometry Optimized at B3lyp/6-311++g**
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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.
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Calculations to Determine the Experimental Conformation of a Cyclic Insect Pheromone Using a Novel Multi-Faceted Ab Initio Approach
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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.
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Stepwise Hydration of a Disaccharide: Dft Calculations of Structural and Energetic Changes As 1 to 4 Water Molecules Are Added to B-Cellobiose
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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.
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B3lyp/6-311++g** Geometry Optimization Study of Pentahydrates of Alpha and Beta-D-Glucopyranose
- (Peer Reviewed Journal)
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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.
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Calculations to Determine the Experimental Conformation of a Cyclic Insect Pheromone Using a Novel Multi-Faceted Ab Initio Approach
- (Abstract)
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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.
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Modeling Bacterial Udp-Hexnac:polyprenol-P Hexnac-1-P Transferases.
- (Review Article)
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Price, N.P., Momany, F.A. 2005. Modeling bacterial UDP-HexNAc:polyprenol-P HexNAc-1-P transferases. Glycobiology. 15(9):29R-42R.
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Dft Study of Alpha and Beta-D-Mannopyranose Atthe B3lyp/6-311++g** Level
- (Peer Reviewed Journal)
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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.
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Alternansucrase Acceptor Reactions with D-Tagatose and L-Glucose
- (Peer Reviewed Journal)
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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.
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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)
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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.
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Density Functional Study of Cellobiose Hydrates
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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.
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Molecular Dynamics Simulations of Amylose Fragments with Cross-Linking Reagents:glass Transition Temperatures of Epichlorohydrin Bridged Complexes
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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.
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B3lyp/6-311++g**study of Conformational Preferences and Thermodynamic Properties of Disaccharides
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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.
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Application of Chirally-Deuterated (S)-D-(6-**2h1)glucose to Biosynthetic Studies of Microbial Carbohydrates
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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.
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Density Functional Study of the Chair Forms of Alpha and Beta-D-Allopyranose at the B3lyp/6-311++g** Level.
- (Abstract)
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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.
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B3lyp/6-311++g**geometry Optimization of the Chair Forms of Alpha and Beta-D-Mannopyranose
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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.
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Dft Study of Hydrated Carbohydrates: the Elusive Hessian
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Momany, F.A., Appell, M.D., Willett, J.L. 2004. Dft study of hydrated carbohydrates: the elusive hessian. {abstract} p. 147.
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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)
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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.
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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)
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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.
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Water Transport and Motion in Starch-Based Biodegradable Materials
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Momany, F.A., Willett, J.L. 2004. Water transport and motion in starch based biodegradable materials. Abstract p. 410-423.
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Oxidation and Metal Ion Affinities of a Novel Cyclic Tetrasaccharide
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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.
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Oxidation and Metal Ion Affinities of a Novel Cyclic Tetrasaccharide
- (Peer Reviewed Journal)
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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.
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B3lyp/6-311++g** Studies on Carbohydrates:effect of Explicit Water Molecules on the Conformation and Energies of Selected Mono and Disaccharides
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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.
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B3lyp/6-311++g** Study of the Boat Forms of Alpha and Beta-Glucopyranose and Its Monosubstituted Epimers
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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.
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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.
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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.
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B3lyp/6-311++g** Study of the Boat Forms of Alpha and Beta-Glucopyranose and Its Monosubstituted Epimers.
- (Abstract)
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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.
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A New Look at An Old Protein: Alpha-Zein
- (Proceedings/Symposium)
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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.
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B3lyp/6-311++g**study of the Boat Conformations of Glucose
- (Abstract)
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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.
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Total Synthesis of Himachalene Sesquiterpenes of Aphthona and Phyllotreta Flea Beetles
- (Peer Reviewed Journal)
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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.
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A Dft/ab Initio Study of Hydrogen Bonding and Conformational Preference in Model Cellobiose Analogs Using B3lyp/6-311++g**
- (Peer Reviewed Journal)
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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.
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Ab Initio Computational Study of Beta-D-Cellobiose Conformers Using B3lyp/6-311++g**
- (Peer Reviewed Journal)
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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.
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A New Look at An Old Protein; Alpha-Zeins
- (Abstract)
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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.
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