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United States Department of Agriculture

Agricultural Research Service

Related Topics

Frank A Momany
National Center for Agricultural Utilization Research
(This person is no longer with ARS)
Projects
NOVEL STARCH-BASED MATERIALS
Appropriated (D)
  Accession Number: 420021

Publications (Clicking on the reprint icon Reprint Icon will take you to the publication reprint.)
DFTr optimization and DFTr-MD studies of glucose, ten explicit water molecules enclosed by an implicit solvent, COSMO - (Peer Reviewed Journal)
Momany, F.A., Schnupf, U. 2013. DFTr optimization and DFTr-MD studies of glucose, ten explicit water molecules enclosed by an implicit solvent, COSMO. Computational and Theoretical Chemistry. 1029(1):57-67.
Conformational studies of cellulosic fragments by DFT - (Abstract Only)
Momany, F.A., Schnupf, U. 2013. Conformational studies of cellulosic fragments by DFT. Meeting Abstract. Meeting cancelled.
DFT studies of carbohydrate solvation: II. MD-DFTr of a super-molecule complex of glucose, explicit waters, and an implicit solvent (COSMO) - (Peer Reviewed Journal)
Momany, F.A., Schnupf, U. 2012. DFT studies of carbohydrate solvation: II. MD-DFTr of a super-molecule complex of glucose, explicit waters, and an implicit solvent (COSMO). Computational and Theoretical Chemistry . xx.
Cosmo-Dftr Study of Cellulosic Fragments: Structural Features, Relative Energy, and Hydration Energies - (Peer Reviewed Journal)
Schnupf, U., Momany, F.A. 2012. COSMO-DFTr study of cellulose fragments: Structural features, relative energy, and hydration energies. Computational and Theoretical Chemistry. 999(1):138-151.
DFT molecular simulations of solvated glucose dimers: explicit vs. implicit water - (Abstract Only)
Momany, F.A., Schnupf, U. 2012. DFT molecular simulations of solvated glucose dimers: explicit vs. implicit water. Meeting Abstract. #.
DFTr studies of five and six residue Cyclic-beta(1 to 4) cellulosic molecules - (Peer Reviewed Journal)
Momany, F.A., Schnupf, U. 2012. DFTr studies of five and six residue Cyclic-beta(1 to 4) cellulosic molecules. Biopolymers. 97(1):568-576.
Validating empirical force fields for molecular-level simulation of cellulose dissolution - (Peer Reviewed Journal)
Bazooyar, F., Momany, F.A., Bolton, K. 2012. Validating empirical force fields for molecular-level simulation of cellulose dissolution. Computational and Theoretical Chemistry. 984(1):119-127.
DFT energy optimization of a large carbohydrate: cyclomaltohexaicosaose (CA-26) - (Peer Reviewed Journal)
Schnupf, U., Momany, F.A. 2012. DFT energy optimization of a large carbohydrate: cyclomaltohexaicosaose (CA-26). Journal of Physical Chemistry. 116(23):6618-6627.
DFT studies of the hydrated carbohydrate, glucose: optimization and DFTMD simulations of ten explicit waters superimposed with an implicit solvation method, COSMO - (Abstract Only)
Momany, F.A., Udo, S. 2011. DFT studies of the hydrated carbohydrate, glucose: optimization and DFTMD simulations of ten explicit waters superimposed with an implicit solvation method, COSMO. Meeting Abstract.
Rapidly calculated density functional theory (DFT) relaxed Iso-potential Phi Si Maps: Beta-cellobiose - (Peer Reviewed Journal)
Schnupf, U., Momany, F.A. 2011. Rapidly calculated density functional theory (DFT) relaxed Iso-potential Phi Si Maps: Beta-cellobiose. Cellulose. 18(1):859-887.
Male-specific sesquiterpenes from Phyllotreta flea beetles - (Peer Reviewed Journal)
Bartelt, R.J., Zilkowski, B.W., Cosse, A.A., Schnupf, U., Momany, F.A., Vermillion, K. 2011. Male-specific sesquiterpenes from Phyllotreta flea beetles. Journal of Natural Products. 74(4):585-595.
Dftmd Study of Beta-Cellobiose: Conformational Preference Using Implicit Solvent - (Peer Reviewed Journal)
Momany, F.A., Schnupf, U. 2011. DFTMD study of beta-cellobiose: conformational preference using implicit solvent. Carbohydrate Research. 345(1):619-630.
Dft Molecular Dynamics (Dftmd) Simulations of Carbohydrates: I. Cosmo Solvated Alpha-Maltose - (Peer Reviewed Journal)
Momany, F.A., Willett, J.L., Schnupf, U. 2010. DFT Molecular Dynamics (DFTMD) Simulations of Carbohydrates: I. COSMO Solvated Alpha-maltose. Journal of Molecular Structure (Theochem).
Dftmd Studies of Glucose and Epimers: Anomeric Ratios Rotamer Populations, and Hydration Energies - (Peer Reviewed Journal)
Schnupf, U., Willett, J.L., Momany, F.A. 2010. DFTMD Studies of Glucose and Epimers: Anomeric Ratios Rotamer Populations, and Hydration Energies. Carbohydrate Research. 345(1):503-511.
27ps DFT Molecular Dynamics Simulation of a-maltose: A Reduced Basis Set Study. - (Peer Reviewed Journal)
Schnupf, U., Willett, J.L., Momany, F.A. 2009. 27ps DFT Molecular Dynamics Simulation of a-maltose: A Reduced Basis Set Study.. Journal of Computational Chemistry.
27ps DFTMD Simulations of Maltose using a Reduced Basis Set - (Abstract Only)
Momany, F.A., Schnupf, U., Willett, J.L. 2009. 27ps DFTMD Simulations of Maltose using a Reduced Basis Set. Meeting Abstract #334.
Molecular Dynamics Simulations of a Cyclic DP-240 Amylose Fragment in a Periodic Cell: Glass Transition Temperature and Water Diffusion - (Peer Reviewed Journal)
Momany, F.A., Willett, J.L., Schnupf, U. 2009. Molecular Dynamics Simulations of a Cyclic DP-240 Amylose Fragment in a Periodic Cell: Glass Transition Temperature and Water Diffusion. Carbohydrate Polymers. 78(1):978-986.
Why use DFT methods in the study of carbohydrates? - (Abstract Only)
Schnupf, U., Momany, F.A. 2009. Why use DFT methods in the study of carbohydrates?. Meeting Abstract #129.
Density Functional Study of the Infrared Spectrum of Glucose and Glucose Monohydrates in the OH Stretch Region - (Peer Reviewed Journal)
Bosma, W.B., Schnupf, U., Willett, J.L., Momany, F.A. 2009. Density Functional Study of the Infrared Spectrum of Glucose and Glucose Monohydrates in the OH Stretch Region. Journal of Molecular Structure (Theochem). 905(1):59-69.
What have we learned from modeling carbohydrates using cutting edge (DFT) computational tools? - (Abstract Only)
Momany, F.A., Schnupf, U. 2009. What have we learned from modeling carbohydrates using cutting edge (DFT) computational tools?. Meeting Abstract #128.
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.
How to select basis sets and computational methods for carbohydrate modeling - (Abstract Only)
Schnupf, U., Willett, J.L., Bosma, W.B., Momany, F.A. 2008. How to select basis sets and computational methods for carbohydrate modeling. Midwest Theoretical Chemistry Conference. xx.
Distinguishing Between Monosaccharides Using Infrared Spectroscopy: DFT Calculations on Glucose and its Epimers - (Abstract Only)
Bosma, W.B., Schnupf, U., Willett, J.L., Momany, F.A. 2008. Distinguishing Between Monosaccharides Using Infrared Spectroscopy: DFT Calculations on Glucose and its Epimers. Midwest Theoretical Chemistry Conference. xx.
Dft Solvation Studies of Carbohydrates: Solvation Effects in Alpha-Linked Carbohydrates - (Abstract Only)
Schnupf, U., Willett, J.L., Momany, F.A. 2008. DFT Solvation Studies of Carbohydrates: Solvation effects in alpha-linked carbohydrates. Meeting Abstract. xx.
DFT studies of the conformation and relative energies of alpha-maltotetraose (DP-4): An amylose fragment at atomic resolution - (Abstract Only)
Momany, F.A., Willett, J.L., Schnupf, U. 2008. DFT studies of the conformation and relative energies of alpha-maltotetraose (DP-4): An amylose fragment at atomic resolution. Meeting Abstract. xx.
Constant energy DFT molecular dynamics simulations of solvated carbohydrates at the B3LYP/6-31+G* level of theory - (Abstract Only)
Momany, F.A., Schnupf, U., Willett, J.L. 2008. Constant energy DFT molecular dynamics simulations of solvated carbohydrates at the B3LYP/6-31+G* level of theory. Meeting Abstract. xx.
A new era of carbohydrate modeling using cutting edge DFT methods - (Abstract Only)
Schnupf, U., Willett, J.L., Bosma, W.B., Momany, F.A. 2008. A new era of carbohydrate modeling using cutting edge DFT methods. American Chemical Society Abstracts. xx.
Ab initio modeling of carbohydrates: on the proper selection of computational methods and basis sets - (Abstract Only)
Schnupf, U., Willett, J.L., Bosma, W.B., Momany, F.A. 2008. Ab initio modeling of carbohydrates: on the proper selection of computational methods and basis sets. American Chemical Society Abstracts. xx.
DFT solvation studies of carbohydrates: implicit and explicit solvation - (Abstract Only)
Schnupf, U., Willett, J.L., Bosma, W.B., Momany, F.A. 2008. DFT solvation studies of carbohydrates: implicit and explicit solvation. American Chemical Society Abstracts. xx.
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.
Dft Studies of Hydrated Carbohydrates: Dft Molecular Dynamics Simulations at the B3lyp/6-31+g* Level of Theory - (Abstract Only)
Momany, F.A., Schnupf, U., Willett, J.L., Bosma, W. 2007. DFT STUDIES OF HYDRATED CARBOHYDRATES: DFT MOLECULAR DYNAMICS SIMULATIONS AT THE B3LYP/6-31+G* LEVEL OF THEORY. Meeting Abstract. xx.
Ir Spectra by Dft for Glucose and Its Epimers: a Comparison Between Vacuum and Solvated Spectra - (Abstract Only)
Bosma, W., Schnupf, U., Willett, J.L., Momany, F.A. 2007. IR SPECTRA BY DFT FOR GLUCOSE AND ITS EPIMERS: A COMPARISON BETWEEN VACUUM AND SOLVATED SPECTRA. Meeting Abstract. xx.
Dft Studies of Dp-3 Amylose Fragments - (Abstract Only)
Schnupf, U., Momany, F.A., Willett, J.L., Bosma, W. 2007. DFT STUDIES OF DP-3 AMYLOSE FRAGMENTS. Meeting Abstract. xx.
Density Functional Calculation of Energies and Vibrational Frequencies of Glucose and Glucose-Water Complexes: Water Placement and Glucose Conformational Effects on the Calculated Infrared Spectrum - (Abstract Only)
Bosma, W., Schnupf, U., Willett, J.L., Momany, F.A. 2007. DENSITY FUNCTIONAL CALCULATION OF ENERGIES AND VIBRATIONAL FREQUENCIES OF GLUCOSE AND GLUCOSE-WATER COMPLEXES: WATER PLACEMENT AND GLUCOSE CONFORMATIONAL EFFECTS ON THE CALCULATED INFRARED SPECTRUM. Meeting Abstract. xx.
Differential El Ion Fragmentation Pathways for Peracetylated C-Glycoside Ketals - (Abstract Only)
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 Solvation Studies of Carbohydrates: Determination of Accurate Alpha/beta-Anomeric Ratios - (Abstract Only)
Schnupf, U., Willett, J.L., Bosma, W., Momany, F.A. 2007. DFT SOLVATION STUDIES OF CARBOHYDRATES: DETERMINATION OF ACCURATE ALPHA/BETA-ANOMERIC RATIOS. Meeting Abstract. xx.
Dft Solvation Studies of Carbohydrates: the Effect of Different Hydration Models on the Internal Coordinates and Alph/beta-Anomeric Ratios of Epimers of Glucose - (Abstract Only)
Schnupf, U., Willett, J.L., Momany, F.A. 2007. DFT SOLVATION STUDIES OF CARBOHYDRATES: THE EFFECT OF DIFFERENT HYDRATION MODELS ON THE INTERNAL COORDINATES AND ALPH/BETA-ANOMERIC RATIOS OF EPIMERS OF GLUCOSE. Meeting Abstract. xx.
Analysis of Oh Stretching Frequencies in Glucose and Glucose Monohydrates Calculated by Dft: Rotomer and Water Placement Effects on the Calculated Spectrum - (Abstract Only)
Bosma, W., Schnupf, U., Willett, J.L., Momany, F.A. 2007. ANALYSIS OF OH STRETCHING FREQUENCIES IN GLUCOSE AND GLUCOSE MONOHYDRATES CALCULATED BY DFT: ROTOMER AND WATER PLACEMENT EFFECTS ON THE CALCULATED SPECTRUM. Meeting Abstract. xx.
Dft Optimization Studies of Alpha-Maltose: Iso-Energetic and Internal Coordinate Contour Maps Upon Rotation About the Glycosidic Bonds - (Abstract Only)
Momany, F.A., Willett, J.L., Bosma, W., Schnupf, U. 2007. DFT OPTIMIZATION STUDIES OF ALPHA-MALTOSE: ISO-ENERGETIC AND INTERNAL COORDINATE CONTOUR MAPS UPON ROTATION ABOUT THE GLYCOSIDIC BONDS. Meeting Abstract. xx.
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 Only)
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 Only)
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 Only)
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 Only)
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 Only)
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 Only)
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 Only)
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 Only)
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 Only)
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 Only)
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 Only)
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 Only)
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 Only)
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 Only)
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 Only)
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 Only)
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 Only)
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 Only)
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 Only)
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 Only)
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 Only)
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 Only)
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)
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 Only)
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 Only)
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.
Male-Specific Sesquiterpenes from Aphthona and Phyllotreta Flea Beetles - (Peer Reviewed Journal)
BARTELT, R.J., COSSE, A.A., ZILKOWSKI, B.W., WEISLEDER, D., MOMANY, F.A. MALE-SPECIFIC SESQUITERPENES FROM APHTHONA AND PHYLLOTRETA FLEA BEETLES. JOURNAL OF CHEMICAL ECOLOGY. 2001. v. 27(12). p. 2397-2423.
Molecular Dynamics Calculations on Amylose Fragments. I. Glass Transition Temperatures of Maltodecaose at 1%, 5%, 10% and 15.8% Hydration - (Peer Reviewed Journal) - (27-Jul-01)
Male-Specific Sesquiterpenes from Aphthona and Phyllotreta Flea Beetles - (Abstract Only) - (12-Jul-01)
Molecular Dynamics Simulations Suggest Fumonisin B1 Has An Extended Solution Structure - (Abstract Only) - (29-Jun-01)
Antioxidant from Meadowfoam Stabilizes Other Oils - (Proceedings) - (16-Nov-00)
Molecular Dynamics Simulations on the Mycotoxin, Fumonisin B1 - (Peer Reviewed Journal) - (07-Nov-00)
X-Ray Structure Determination and Modeling of the Cyclic Tetrasaccharide Cyclo{-6)-Alpha-D-Glcp-(1-3)-Alpha-D-Glcp-(1-6)-Alpha-D-Glcp-(1-3)-Alpha D-Glcp-(1-} - (Peer Reviewed Journal) - (06-Jul-00)
X-Ray Structure Determination and Modeling of the Cyclic Tetrasaccharide Cyclo{-6)-Alpha-D-Glcp-(1-3)-Alpha-D-Glcp-(1-6)-Alpha-D-Glcp-(1-3)-Alpha-D-Glcp-(1-} - (Abstract Only) - (01-Jun-00)
Computational Studies on Carbohydrates: I. Density Functional Ab Initio Geometry Optimization on Maltose Conformations - (Peer Reviewed Journal) - (17-Sep-99)
Computational Studies on Carbohydrates in Vacuum: Ii. a Revised Amber Forcefield, Amber99c, for Alpha (1->4) Linkages - (Peer Reviewed Journal) - (17-Sep-99)
Computational Studies on Carbohydrates: Iii. Solvation Studies on Maltose and Cyclodextrins Using a Dft/ab Initio Derived Empirical Force Field, Amber99c - (Peer Reviewed Journal) - (17-Sep-99)
Molecular Modeling Studies of the Molecular Components of Starch. I. An Atomistic Model of the Double Helical Structure of Amylose and Amylopectin - (Proceedings) - (02-May-99)
Last Modified: 11/28/2014
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