| Molecular dynamics simulation studies of caffeine aggregation in aqueous solution L Tavagnacco, U Schnupf, PE Mason, ML Saboungi, A Cesàro, JW Brady The Journal of Physical Chemistry B 115 (37), 10957-10966, 2011 | 105 | 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 | 80 | 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 | 67 | 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 | 60 | 2007 |
| 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 | 53 | 2012 |
| 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 | 46 | 1992 |
| DFTMD studies of β-cellobiose: conformational preference using implicit solvent FA Momany, U Schnupf Carbohydrate research 346 (5), 619-630, 2011 | 32 | 2011 |
| 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 | 31 | 2014 |
| Rapidly calculated DFT relaxed iso-potential ϕ/ψ maps: β-cellobiose U Schnupf, FA Momany Cellulose 18, 859-887, 2011 | 31 | 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), 2010 | 30 | 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 | 30 | 2007 |
| 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 | 25 | 2011 |
| 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 | 25 | 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 | 25 | 2007 |
| 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 | 24 | 2014 |
| 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 | 24 | 2009 |
| Inter‐residual Hydrogen Bonding in Carbohydrates Unraveled by NMR Spectroscopy and Molecular Dynamics Simulations J Rönnols, O Engström, U Schnupf, E Säwén, JW Brady, G Widmalm ChemBioChem 20 (19), 2519-2528, 2019 | 20 | 2019 |
| 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 | 20 | 2012 |
| Male-Specific Sesquiterpenes from Phyllotreta Flea Beetles RJ Bartelt, BW Zilkowski, AA Cossé, U Schnupf, K Vermillion, FA Momany Journal of natural products 74 (4), 585-595, 2011 | 19 | 2011 |
| 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, 369-377, 2012 | 18 | 2012 |
