Xavier Prat-Resina
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Development of effective quantum mechanical/molecular mechanical (QM/MM) methods for complex biological processes
D Riccardi, P Schaefer, Yang, H Yu, N Ghosh, X Prat-Resina, P König, ...
The Journal of Physical Chemistry B 110 (13), 6458-6469, 2006
“Proton holes” in long-range proton transfer reactions in solution and enzymes: A theoretical analysis
D Riccardi, P König, X Prat-Resina, H Yu, M Elstner, T Frauenheim, Q Cui
Journal of the American Chemical Society 128 (50), 16302-16311, 2006
Dynamics of an enzymatic substitution reaction in haloalkane dehalogenase
K Nam, X Prat-Resina, M Garcia-Viloca, LS Devi-Kesavan, J Gao
Journal of the American Chemical Society 126 (5), 1369-1376, 2004
Microscopic pKa Analysis of Glu286 in Cytochrome c Oxidase (Rhodobacter sphaeroides): Toward a Calibrated Molecular Model
N Ghosh, X Prat-Resina, MR Gunner, Q Cui
Biochemistry 48 (11), 2468-2485, 2009
Determination of enzymatic reaction pathways using QM/MM methods
G Monard, X Prat‐Resina, A González‐Lafont, JM Lluch
International journal of quantum chemistry 93 (3), 229-244, 2003
Geometry optimization and transition state search in enzymes: different options in the microiterative method
X Prat‐Resina, JM Bofill, À González‐Lafont, JM Lluch
International journal of quantum chemistry 98 (4), 367-377, 2004
Connecting Analytics and Curriculum Design: Process and Outcomes of Building a Tool to Browse Data Relevant to Course Designers.
RL Dunbar, MJ Dingel, X Prat-Resina
Journal of Learning Analytics 1 (3), 223-243, 2014
DFT computational study of the mechanism of allyl halides carbonylation catalyzed by nickel tetracarbonyl
A Bottoni, GP Miscione, JJ Novoa, X Prat-Resina
Journal of the American Chemical Society 125 (34), 10412-10419, 2003
Computational study on the carboligation reaction of acetohidroxyacid synthase: New approach on the role of the HEThDP− intermediate
G Jaña, V Jiménez, J Villà‐Freixa, X Prat‐Resina, E Delgado, J Alderete
Proteins: Structure, Function, and Bioinformatics 78 (7), 1774-1788, 2010
Theoretical study of the mechanism of carbonyl insertion reactions catalyzed by nickel complexes
F Bernardi, A Bottoni, M Nicastro, I Rossi, J Novoa, X Prat
Organometallics 19 (11), 2170-2178, 2000
How important is the refinement of transition state structures in enzymatic reactions?
X Prat-Resina, À González-Lafont, JM Lluch
Journal of Molecular Structure: THEOCHEM 632 (1-3), 297-307, 2003
The search for stationary points on a quantum mechanical/molecular mechanical potential-energy surface
X Prat-Resina, M Garcia-Viloca, G Monard, A González-Lafont, JM Lluch, ...
Theoretical Chemistry Accounts 107, 147-153, 2002
On the modulation of the substrate activity for the racemization catalyzed by mandelate racemase enzyme. A QM/MM study
X Prat-Resina, M Garcia-Viloca, A González-Lafont, JM Lluch
Physical Chemistry Chemical Physics 4 (21), 5365-5371, 2002
A QM/MM study on the last two steps of the catalytic cycle of acetohydroxyacid synthase
G Jaña, V Jiménez, J Villà-Freixa, X Prat-Resina, E Delgado, JB Alderete
Computational and Theoretical Chemistry 966 (1-3), 159-166, 2011
ChemEd X data: Exposing students to open scientific data for higher-order thinking and self-regulated learning
B Eklund, X Prat-Resina
Journal of chemical education 91 (9), 1501-1504, 2014
Reaction mechanism of the mandelate anion racemization catalyzed by mandelate racemase enzyme: a QM/MM molecular dynamics free energy study
X Prat-Resina, À González-Lafont, JM Lluch
The Journal of Physical Chemistry B 109 (44), 21089-21101, 2005
Glucosylation mechanism of resveratrol through the mutant Q345F sucrose phosphorylase from the organism Bifidobacterium adolescentis: a computational study
C Febres-Molina, L Sánchez, X Prat-Resina, GA Jaña
Organic & Biomolecular Chemistry 20 (26), 5270-5283, 2022
Connecting the Dots: Students’ Mental Organization and Storage of Biochemistry Visual Literacy Skills
CR Terrell, A Aguirre Lopez, NA Bobick, A Erickson, CR Fondie, ...
The FASEB Journal 36, 2022
Conversations on ethnicity, adaptation and belonging: Auto-ethnography at the base of the ivory tower.
MD Nichols, A Huq, B Aryal, X Prat-Resina
Voices of immigrant professors: Historical and contemporary challenges …, 2015
Using data-driven activities with ChemEd X Data to practice structure-property relationships in General Chemistry
X Prat-Resina
Chemistry Teacher International 1, 2018
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Articles 1–20