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DFT Energy Optimization of a Large Carbohydrate: Cyclomaltohexaicosaose (CA-26)

The journal of physical chemistry. B, 2012-06, Vol.116 (23), p.6618-6627

2012

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Modeling bacterial UDP-HexNAc: polyprenol-P HexNAc-1-P transferases

Glycobiology (Oxford), 2005-09, Vol.15 (9), p.29R-42R

2005

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Structural Characterization of α-Zein

Journal of agricultural and food chemistry, 2006-01, Vol.54 (2), p.543-547

2006

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Validating empirical force fields for molecular-level simulation of cellulose dissolution

Computational and theoretical chemistry, 2012-03, Vol.984, p.119-127

2012

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Molecular dynamics calculations on amylose fragments. I. Glass transition temperatures of maltodecaose at 1, 5, 10, and 15.8% hydration

Biopolymers, 2002-02, Vol.63 (2), p.99-110

2002

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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

Biochemistry (Easton), 2004-10, Vol.43 (42), p.13248-13255

2004

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DFTr Studies of Five- and Six-Residue Cyclic-β(1→4) Cellulosic Molecules

Biopolymers, 2012-07, Vol.97 (7), p.568-576

2012

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Molecular dynamics simulations of a cyclic-DP-240 amylose fragment in a periodic cell: Glass transition temperature and water diffusion

Carbohydrate polymers, 2009-11, Vol.78 (4), p.978-986

2009

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27 ps DFT molecular dynamics simulation of α-maltose: A reduced basis set study

Journal of computational chemistry, 2010-08, Vol.31 (11), p.2087-2097

2010

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Structure and disulfide bonding pattern of the hevein-like peptide domains from plant class IV chitinases

Physiological and molecular plant pathology, 2015-01, Vol.89, p.25-30

2015

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Validation of the general purpose QUANTA ®3.2/CHARMm® force field

Journal of computational chemistry, 1992-09, Vol.13 (7), p.888-900

1992

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DFT study of α- and β- d-galactopyranose at the B3LYP/6-311++G level of theory

Carbohydrate research, 2006-03, Vol.341 (4), p.525-537

2006

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DFT study of α- and β- d-allopyranose at the B3LYP/6-311++G ∗∗ level of theory

Carbohydrate research, 2007-02, Vol.342 (2), p.196-216

2007

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B3LYP/6-311++G geometry-optimization study of pentahydrates of α- and β- d-glucopyranose

Carbohydrate research, 2005-07, Vol.340 (9), p.1638-1655

2005

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Ab initio computational study of β-cellobiose conformers using B3LYP/6-311++G

Carbohydrate research, 2002-11, Vol.337 (20), p.1833-1849

2002

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DFT study of α- and β- d-mannopyranose at the B3LYP/6-311++G level

Carbohydrate research, 2005-02, Vol.340 (3), p.459-468

2005

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Oxidation and metal-ion affinities of a novel cyclic tetrasaccharide

Carbohydrate research, 2003-10, Vol.338 (22), p.2367-2373

2003

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DFT conformational studies of α-maltotriose

Journal of computational chemistry, 2008-05, Vol.29 (7), p.1103-1112

2008

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Male-Specific Sesquiterpenes from Phyllotreta Flea Beetles

Journal of natural products (Washington, D.C.), 2011-04, Vol.74 (4), p.585-595

2011

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DFT conformation and energies of amylose fragments at atomic resolution. Part 2: ‘band-flip’ and ‘kink’ forms of α-maltotetraose

Carbohydrate research, 2009-02, Vol.344 (3), p.374-383

2009

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DFT conformation and energies of amylose fragments at atomic resolution. Part 1: syn forms of α-maltotetraose

Carbohydrate research, 2009-02, Vol.344 (3), p.362-373

2009

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DFT studies of the disaccharide, α-maltose: relaxed isopotential maps

Carbohydrate research, 2007-11, Vol.342 (15), p.2270-2285

2007

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A DFT/ab initio study of hydrogen bonding and conformational preference in model cellobiose analogs using B3LYP/6-311++G

Carbohydrate research, 2002-11, Vol.337 (20), p.1851-1859

2002

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Determination of the Preferred Conformation of the Bicyclic Galerucella Pheromone Using Density Functional Theory Optimization and Calculations of Chemical Shifts

Journal of organic chemistry, 2006-06, Vol.71 (13), p.4748-4758

2006

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Male-specific sesquiterpenes from Phyllotreta and Aphthona flea beetles

Journal of chemical ecology, 2001-12, Vol.27 (12), p.2397-2423

2001

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DFT Energy Optimization of a Large Carbohydrate: Cyclomaltohexaicosaose (CA-26)

Modeling bacterial UDP-HexNAc: polyprenol-P HexNAc-1-P transferases

Structural Characterization of α-Zein

Validating empirical force fields for molecular-level simulation of cellulose dissolution

Molecular dynamics calculations on amylose fragments. I. Glass transition temperatures of maltodecaose at 1, 5, 10, and 15.8% hydration

Conformational Analysis of Chirally Deuterated Tunicamycin as an Active Site Probe of UDP-N-Acetylhexosamine:Polyprenol-P N-Acetylhexosamine-1-P Translocases

DFTr Studies of Five- and Six-Residue Cyclic-β(1→4) Cellulosic Molecules

Molecular dynamics simulations of a cyclic-DP-240 amylose fragment in a periodic cell: Glass transition temperature and water diffusion

27 ps DFT molecular dynamics simulation of α-maltose: A reduced basis set study

Structure and disulfide bonding pattern of the hevein-like peptide domains from plant class IV chitinases

Validation of the general purpose QUANTA ®3.2/CHARMm® force field

DFT study of α- and β- d-galactopyranose at the B3LYP/6-311++G level of theory

DFT study of α- and β- d-allopyranose at the B3LYP/6-311++G ∗∗ level of theory

B3LYP/6-311++G geometry-optimization study of pentahydrates of α- and β- d-glucopyranose

Ab initio computational study of β-cellobiose conformers using B3LYP/6-311++G

DFT study of α- and β- d-mannopyranose at the B3LYP/6-311++G level

Oxidation and metal-ion affinities of a novel cyclic tetrasaccharide

DFT conformational studies of α-maltotriose

Male-Specific Sesquiterpenes from Phyllotreta Flea Beetles

DFT conformation and energies of amylose fragments at atomic resolution. Part 2: ‘band-flip’ and ‘kink’ forms of α-maltotetraose

DFT conformation and energies of amylose fragments at atomic resolution. Part 1: syn forms of α-maltotetraose

DFT studies of the disaccharide, α-maltose: relaxed isopotential maps

A DFT/ab initio study of hydrogen bonding and conformational preference in model cellobiose analogs using B3LYP/6-311++G

Determination of the Preferred Conformation of the Bicyclic Galerucella Pheromone Using Density Functional Theory Optimization and Calculations of Chemical Shifts

Male-specific sesquiterpenes from Phyllotreta and Aphthona flea beetles

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