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Journal of Chemical Theory and Computation|December 8, 2015
Improving the QM/MM Description of Chemical Processes: A Dual Level Strategy To Explore the Potential Energy Surface in Very Large SystemsSergio Martí, Vicente Moliner, Iñaki Tuñón
Angewandte Chemie (International Ed. in English)|May 2, 2018
Intrinsically Competitive Photoinduced Polycyclization and Double-Bond Shift through a Boatlike Conical IntersectionMarco Garavelli, Fernando Bernardi, Vicente Moliner, et al.
Journal of the American Chemical Society|May 4, 2006
Coupling between protein and reaction dynamics in enzymatic processes: application of Grote-Hynes Theory to catechol O-methyltransferaseMaite Roca, Vicente Moliner, 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.
The Journal of Physical Chemistry. B|December 19, 2007
Using Grote-Hynes theory to quantify dynamical effects on the reaction rate of enzymatic processes. The case of methyltransferasesRaquel Castillo, Maite Roca, Alejandro Soriano, et al.
The Journal of Physical Chemistry. B|May 12, 2009
Theoretical modeling of the reaction mechanism of phosphate monoester hydrolysis in alkaline phosphataseVioleta López-Canut, Sergio Martí, Juan Bertrán, et al.
Biochemistry|December 13, 2006
Catalysis in glycine N-methyltransferase: testing the electrostatic stabilization and compression hypothesisAlejandro Soriano, Raquel Castillo, Christo Christov, et al.
Journal of the American Chemical Society|January 8, 2004
A comparative study of claisen and cope rearrangements catalyzed by chorismate mutase. An insight into enzymatic efficiency: transition state stabilization or substrate preorganization?Sergio Martí, Juan Andrés, Vicente Moliner, 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.
Chemistry (Weinheim an Der Bergstrasse, Germany)|June 3, 2008
Theoretical exploration of the oxidative properties of a [(tren Me1)CuO2]+ adduct relevant to copper monooxygenase enzymes: insights into competitive dehydrogenation versus hydroxylation reaction pathwaysAurélien de la Lande, Olivier Parisel, Hélène Gérard, et al.
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