검색결과 : 8건
| No. | Article |
|---|---|
| 1 |
Reaction Mechanisms in Carbohydrate-Active Enzymes: Glycoside Hydrolases and Glycosyltransferases. Insights from ab Initio Quantum Mechanics/Molecular Mechanics Dynamic Simulations Ardevol A, Rovira C Journal of the American Chemical Society, 137(24), 7528, 2015 |
| 2 |
Direct observation of ultrafast collective motions in CO myoglobin upon ligand dissociation Barends TRM, Foucar L, Ardevol A, Nass K, Aquila A, Botha S, Doak RB, Falahati K, Hartmann E, Hilpert M, Heinz M, Hoffmann MC, Kofinger J, Koglin JE, Kovacsova G, Liang M, Milathianaki D, Lemke HT, Reinstein J, Roome CM, Shoeman RL, Williams GJ, Burghardt I, Hummer G, Boutet S, Schlichting I Science, 350(6259), 445, 2015 |
| 3 |
Catalytic Itinerary in 1,3-1,4-beta-Glucanase Unraveled by QM/MM Metadynamics. Charge Is Not Yet Fully Developed at the Oxocarbenium Ion-like Transition State Biarnes X, Ardevol A, Iglesias-Fernandez J, Planas A, Rovira C Journal of the American Chemical Society, 133(50), 20301, 2011 |
| 4 |
Analysis of the Reaction Coordinate of alpha-L-Fucosidases: A Combined Structural and Quantum Mechanical Approach van Bueren AL, Ardevol A, Fayers-Kerr J, Luo B, Zhang YM, Sollogoub M, Bleriot Y, Rovira C, Davies GJ Journal of the American Chemical Society, 132(6), 1804, 2010 |
| 5 |
Molecular Mechanism of the Glycosylation Step Catalyzed by Golgi alpha-Mannosidase II: A QM/MM Metadynamics Investigation Petersen L, Ardevol A, Rovira C, Reilly PJ Journal of the American Chemical Society, 132(24), 8291, 2010 |
| 6 |
The Conformational Free-Energy Landscape of beta-D-Mannopyranose: Evidence for a S-1(5) -> B-2,B-5 -> S-O(2) Catalytic Itinerary in beta-Mannosidases Ardevol A, Biarnes X, Planas A, Rovira C Journal of the American Chemical Society, 132(45), 16058, 2010 |
| 7 |
Mechanism of Cellulose Hydrolysis by Inverting GH8 Endoglucanases: A QM/MM Metadynamics Study Petersen L, Ardevol A, Rovira C, Reilly PJ Journal of Physical Chemistry B, 113(20), 7331, 2009 |
| 8 |
The conformational free energy landscape of beta-D-glucopyranose. implications for substrate preactivation in beta-glucoside hydrolases Biarnes X, Ardevol A, Planas A, Rovirat C, Laio A, Parrinello M Journal of the American Chemical Society, 129(35), 10686, 2007 |