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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|September 2, 2015
Peptide Bond Formation Mechanism Catalyzed by RibosomeKatarzyna Świderek, Sergio Marti, Iñaki Tuñón, et al.Chemical Communications (Cambridge, England)|October 17, 2012
Do zwitterionic species exist in the non-enzymatic peptide bond formation?Katarzyna Świderek, Iñaki Tuñón, Sergio Martí, et al.Journal of Computational Chemistry|June 8, 2012
Computational study on hydrolysis of cefotaxime in gas phase and in aqueous solutionConchín Meliá, Silvia Ferrer, Vicent Moliner, et al.Journal of Chemical Theory and Computation|November 24, 2015
A Novel Strategy to Study Electrostatic Effects in Chemical Reactions: Differences between the Role of Solvent and the Active Site of Chalcone Isomerase in a Michael AdditionJ Javier Ruiz-Pernía, Sergio Martí, Vicent Moliner, et al.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.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.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.ACS Catalysis|July 11, 2019
Why are some Enzymes Dimers? Flexibility and Catalysis in <i>Thermotoga Maritima</i> Dihydrofolate ReductaseJ Javier Ruiz-Pernía, Iñaki Tuñón, Vicent Moliner, et al.Pageof 13