Increased Dynamic Effects in a Catalytically Compromised Variant of Escherichia coli Dihydrofolate Reductase JJ Ruiz-Pernia, LYP Luk, R García-Meseguer, S Martí, EJ Loveridge, ... Journal of the American Chemical Society 135 (49), 18689-18696, 2013 | 69 | 2013 |
Studying the role of protein dynamics in an SN2 enzyme reaction using free-energy surfaces and solvent coordinates R García-Meseguer, S Martí, JJ Ruiz-Pernía, V Moliner, I Tuñón Nature Chemistry 5 (7), 566-571, 2013 | 67 | 2013 |
Chemical Reactions A Journey into Phase Space M Agaoglou, B Aguilar-Sanjuan, V García-Garrido, R García-Meseguer, ... Chemical Reactions A Journey into Phase Space 35, 68209, 2019 | 28 | 2019 |
Re‐Evaluating the Transition State for Reactions in Solution R Garcia-Meseguer, B Carpenter European Journal of Organic Chemistry, 2018 | 21 | 2018 |
Insights into the enhancement of the poly (ethylene terephthalate) degradation by FAST-PETase from computational modeling R García-Meseguer, E Ortí, I Tuñón, JJ Ruiz-Pernía, J Aragó Journal of the American Chemical Society 145 (35), 19243-19255, 2023 | 18 | 2023 |
Linking electrostatic effects and protein motions in enzymatic catalysis. A theoretical analysis of catechol o-methyltransferase R García-Meseguer, K Zinovjev, M Roca, JJ Ruiz-Pernía, I Tuñón The Journal of Physical Chemistry B 119 (3), 873-882, 2015 | 18 | 2015 |
The influence of the solvent’s mass on the location of the dividing surface for a model Hamiltonian R Garcia-Meseguer, BK Carpenter, S Wiggins Chemical Physics Letters 737, 100030, 2019 | 7 | 2019 |
A molecular dynamics study on the role of the protonation state in the biosynthesis of R-PAC by AHAS O Alvarado, R García-Meseguer, JJ Ruiz-Pernía, I Tuñon, EJ Delgado Chemical Physics Letters 716, 247-251, 2019 | 5 | 2019 |
Mechanistic study of the biosynthesis of R-phenylacetylcarbinol by acetohydroxyacid synthase enzyme using hybrid quantum mechanics/molecular mechanics simulations O Alvarado, R García-Meseguer, JJ Ruiz-Pernía, I Tuñon, EJ Delgado Archives of Biochemistry and Biophysics 707, 108849, 2021 | 1* | 2021 |
Desarrollo de coordenadas del entorno para el estudio de la catálisis enzimática RG Meseguer Universitat de València, 2017 | | 2017 |
Solvent Coordinates and Free Energy Surfaces in an Enzymatic SN2 Reaction. Elucidating the Role of Protein Structure, Flexibility and Dynamics R García-Meseguer, S Martí, JJ Ruiz-Pernía, V Moliner, I Tuñón | | |