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Physical Chemistry Chemical Physics : PCCP|August 18, 2010
Theoretical study of the temperature dependence of dynamic effects in thymidylate synthaseNatalia Kanaan, Maite Roca, Iñaki Tuñón, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|August 18, 2010
Do dynamic effects play a significant role in enzymatic catalysis? A theoretical analysis of formate dehydrogenaseMaite Roca, Mónica Oliva, Raquel Castillo, et al.Journal of the American Chemical Society|July 28, 2005
On the nature of the transition state in catechol O-methyltransferase. A complementary study based on molecular dynamics and potential energy surface explorationsMaite Roca, Juan Andrés, Vicent Moliner, et al.Journal of the American Chemical Society|May 26, 2011
Promiscuity in alkaline phosphatase superfamily. Unraveling evolution through molecular simulationsVioleta López-Canut, Maite Roca, Juan Bertrán, et al.Journal of the American Chemical Society|May 1, 2010
Theoretical study of phosphodiester hydrolysis in nucleotide pyrophosphatase/phosphodiesterase. Environmental effects on the reaction mechanismVioleta López-Canut, Maite Roca, Juan Bertrán, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|December 12, 2024
Active Site Engineering of a Glycerol Dehydrogenase Improves its Oxidative Activity and Scope Toward Glycerol DerivativesDaniel A Grajales-Hernández, Maite Roca, Vicent Moliner, et al.Journal of Chemical Theory and Computation|November 24, 2025
Comparing Force Field Treatments in QM/MM Studies of the SARS-CoV-2 RNA-Dependent RNA Polymerase (RdRp) MechanismMaite Roca, Yazdan Maghsoud, G Andrés Cisneros, et al.Physical Chemistry Chemical Physics : PCCP|October 4, 2018
Temperature dependence of dynamic, tunnelling and kinetic isotope effects in formate dehydrogenaseMaite Roca, J Javier Ruiz-Pernía, Raquel Castillo, et al.Journal of the American Chemical Society|July 15, 2004
QM/MM determination of kinetic isotope effects for COMT-catalyzed methyl transfer does not support compression hypothesisGiuseppe D Ruggiero, Ian H Williams, Maite Roca, et al.The Journal of Physical Chemistry. A|January 13, 2006
Activation free energy of catechol O-methyltransferase. Corrections to the potential of mean forceMaite Roca, Vicente Moliner, J Javier Ruiz-Pernía, et al.Pageof 4