Udo Schnupf
Udo Schnupf
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Molecular dynamics simulation studies of caffeine aggregation in aqueous solution
L Tavagnacco, U Schnupf, PE Mason, ML Saboungi, A CesÓro, JW Brady
The Journal of Physical Chemistry B 115 (37), 10957-10966, 2011
DFT study of α-and β-d-galactopyranose at the B3LYP/6-311++ G** level of theory
FA Momany, M Appell, JL Willett, U Schnupf, WB Bosma
Carbohydrate Research 341 (4), 525-537, 2006
DFTMD studies of glucose and epimers: anomeric ratios, rotamer populations, and hydration energies
U Schnupf, JL Willett, F Momany
Carbohydrate research 345 (4), 503-511, 2010
DFT study of α-and β-d-allopyranose at the B3LYP/6-311++ G∗∗ level of theory
U Schnupf, JL Willett, WB Bosma, FA Momany
Carbohydrate research 342 (2), 196-216, 2007
Vibrational calculations and potential determination for ArOH*(v= 0, 1) and ArOD*(v= 0, 1)
U Schnupf, JM Bowman, MC Heaven
Chemical physics letters 189 (6), 487-494, 1992
Caffeine and sugars interact in aqueous solutions: a simulation and NMR study
L Tavagnacco, O Engström, U Schnupf, ML Saboungi, M Himmel, ...
The Journal of Physical Chemistry B 116 (38), 11701-11711, 2012
Rapidly calculated DFT relaxed iso-potential ϕ/ψ maps: β-cellobiose
U Schnupf, FA Momany
Cellulose 18 (4), 859-887, 2011
DFTMD studies of β-cellobiose: conformational preference using implicit solvent
FA Momany, U Schnupf
Carbohydrate research 346 (5), 619-630, 2011
Free energy surfaces for the interaction of D-glucose with planar aromatic groups in aqueous solution
J Wohlert, U Schnupf, JW Brady
The Journal of chemical physics 133 (15), 10B611, 2010
DFT studies of the disaccharide, α-maltose: relaxed isopotential maps
U Schnupf, JL Willett, WB Bosma, FA Momany
Carbohydrate research 342 (15), 2270-2285, 2007
Water structuring over the hydrophobic surface of cellulose
H Miyamoto, U Schnupf, JW Brady
Journal of agricultural and food chemistry 62 (46), 11017-11023, 2014
Sugar-binding sites on the surface of the carbohydrate-binding module of CBH I from Trichoderma reesei
L Tavagnacco, PE Mason, U Schnupf, F Pitici, L Zhong, ME Himmel, ...
Carbohydrate research 346 (6), 839-846, 2011
Density functional study of the infrared spectrum of glucose and glucose monohydrates in the OH stretch region
WB Bosma, U Schnupf, JL Willett, FA Momany
Journal of Molecular Structure: THEOCHEM 905 (1-3), 59-69, 2009
DFT study of α-maltose: influence of hydroxyl orientations on the glycosidic bond
FA Momany, U Schnupf, JL Willett, WB Bosma
Structural Chemistry 18 (5), 611-632, 2007
Molecular dynamics simulations of a cyclic-DP-240 amylose fragment in a periodic cell: Glass transition temperature and water diffusion
FA Momany, JL Willett, U Schnupf
Carbohydrate polymers 78 (4), 978-986, 2009
DFT optimization and DFT-MD studies of glucose, ten explicit water molecules enclosed by an implicit solvent, COSMO
F Momany, U Schnupf
Computational and Theoretical Chemistry 1029, 57-67, 2014
Male-Specific Sesquiterpenes from Phyllotreta Flea Beetles
RJ Bartelt, BW Zilkowski, AA CossÚ, U Schnupf, K Vermillion, FA Momany
Journal of natural products 74 (4), 585-595, 2011
DFT energy optimization of a large carbohydrate: cyclomaltohexaicosaose (CA-26)
U Schnupf, FA Momany
The Journal of Physical Chemistry B 116 (23), 6618-6627, 2012
Weakly hydrated surfaces and the binding interactions of small biological solutes
JW Brady, L Tavagnacco, L Ehrlich, M Chen, U Schnupf, ME Himmel, ...
European Biophysics Journal 41 (4), 369-377, 2012
Experimental and theoretical studies of the CN–Ar van der Waals complex
J Han, MC Heaven, U Schnupf, MH Alexander
The Journal of chemical physics 128 (10), 104308, 2008
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