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María Teresa Roca Moliner
María Teresa Roca Moliner
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Verified email at uji.es
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Year
Theoretical insights in enzyme catalysis
S Martí, M Roca, J Andrés, V Moliner, E Silla, I Tuñón, J Bertrán
Chemical Society Reviews 33 (2), 98-107, 2004
1862004
Unraveling the role of protein dynamics in dihydrofolate reductase catalysis
LYP Luk, J Javier Ruiz-Pernia, WM Dawson, M Roca, EJ Loveridge, ...
Proceedings of the National Academy of Sciences 110 (41), 16344-16349, 2013
1442013
On the relationship between folding and chemical landscapes in enzyme catalysis
M Roca, B Messer, D Hilvert, A Warshel
Proceedings of the National Academy of Sciences 105 (37), 13877-13882, 2008
1042008
On the relationship between thermal stability and catalytic power of enzymes
M Roca, H Liu, B Messer, A Warshel
Biochemistry 46 (51), 15076-15088, 2007
1042007
Theoretical Modeling of Enzyme Catalytic Power:  Analysis of “Cratic” and Electrostatic Factors in Catechol O-Methyltransferase
M Roca, S Martí, J Andrés, V Moliner, I Tuñón, J Bertrán, IH Williams
Journal of the American Chemical Society 125 (25), 7726-7737, 2003
992003
Effective approach for calculations of absolute stability of proteins using focused dielectric constants
S Vicatos, M Roca, A Warshel
Proteins: Structure, Function, and Bioinformatics 77 (3), 670-684, 2009
802009
Promiscuity in alkaline phosphatase superfamily. Unraveling evolution through molecular simulations
V López-Canut, M Roca, J Bertrán, V Moliner, I Tuñón
Journal of the American Chemical Society 133 (31), 12050-12062, 2011
742011
Multiscale simulations of protein landscapes: using coarse‐grained models as reference potentials to full explicit models
BM Messer, M Roca, ZT Chu, S Vicatos, AV Kilshtain, A Warshel
Proteins: Structure, Function, and Bioinformatics 78 (5), 1212-1227, 2010
732010
Coupling between Protein and Reaction Dynamics in Enzymatic Processes:  Application of Grote−Hynes Theory to Catechol O-Methyltransferase
M Roca, V Moliner, I Tuñón, JT Hynes
Journal of the American Chemical Society 128 (18), 6186-6193, 2006
712006
The catalytic mechanism of carboxylesterases: a computational study
J Aranda, N Cerqueira, PA Fernandes, M Roca, I Tuñón, MJ Ramos
Biochemistry 53 (36), 5820-5829, 2014
702014
Dynamic effects on reaction rates in a Michael addition catalyzed by chalcone isomerase. Beyond the frozen environment approach
JJ Ruiz-Pernía, I Tuñón, V Moliner, JT Hynes, M Roca
Journal of the American Chemical Society 130 (23), 7477-7488, 2008
682008
QM/MM determination of kinetic isotope effects for COMT-catalyzed methyl transfer does not support compression hypothesis
GD Ruggiero, IH Williams, M Roca, V Moliner, I Tuñón
Journal of the American Chemical Society 126 (28), 8634-8635, 2004
682004
Toward accurate screening in computer-aided enzyme design
M Roca, A Vardi-Kilshtain, A Warshel
Biochemistry 48 (14), 3046-3056, 2009
642009
Theoretical study of phosphodiester hydrolysis in nucleotide pyrophosphatase/phosphodiesterase. Environmental effects on the reaction mechanism
V López-Canut, M Roca, J Bertrán, V Moliner, I Tuñón
Journal of the American Chemical Society 132 (20), 6955-6963, 2010
632010
Electrostatic contributions to protein stability and folding energy
M Roca, B Messer, A Warshel
FEBS letters 581 (10), 2065-2071, 2007
632007
On the nature of the transition state in catechol O-methyltransferase. A complementary study based on molecular dynamics and potential energy surface explorations
M Roca, J Andrés, V Moliner, I Tuñón, J Bertrán
Journal of the American Chemical Society 127 (30), 10648-10655, 2005
562005
Activation free energy of catechol O-methyltransferase. Corrections to the potential of mean force
M Roca, V Moliner, JJ Ruiz-Pernía, E Silla, I Tuñón
The Journal of Physical Chemistry A 110 (2), 503-509, 2006
412006
Unraveling the reaction mechanism of enzymatic C5-cytosine methylation of DNA. A combined molecular dynamics and QM/MM study of wild type and Gln119 variant
J Aranda, K Zinovjev, K Swiderek, M Roca, I Tunon
Acs Catalysis 6 (5), 3262-3276, 2016
372016
Do dynamic effects play a significant role in enzymatic catalysis? A theoretical analysis of formate dehydrogenase
M Roca, M Oliva, R Castillo, V Moliner, I Tuñón
Chemistry–A European Journal 16 (37), 11399-11411, 2010
352010
Dynamics and Reactivity in Thermus aquaticus N6-Adenine Methyltransferase
J Aranda, K Zinovjev, M Roca, I Tunon
Journal of the American Chemical Society 136 (46), 16227-16239, 2014
282014
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