| Temperature dependence of the kinetic isotope effects in thymidylate synthase. A theoretical study N Kanaan, S Ferrer, S Marti, M Garcia-Viloca, A Kohen, V Moliner Journal of the American Chemical Society 133 (17), 6692-6702, 2011 | 81 | 2011 |
| A theoretical analysis of rate constants and kinetic isotope effects corresponding to different reactant valleys in lactate dehydrogenase S Ferrer, I Tuñón, S Martí, V Moliner, M Garcia-Viloca, À González-Lafont, ... Journal of the American Chemical Society 128 (51), 16851-16863, 2006 | 62 | 2006 |
| Computational study of the catalytic mechanism of the cruzain cysteine protease K Arafet, S Ferrer, V Moliner ACS Catalysis 7 (2), 1207-1215, 2017 | 45 | 2017 |
| First quantum mechanics/molecular mechanics studies of the inhibition mechanism of cruzain by peptidyl halomethyl ketones K Arafet, S Ferrer, V Moliner Biochemistry 54 (21), 3381-3391, 2015 | 34 | 2015 |
| QM/MM calculations suggest a novel intermediate following the proton abstraction catalyzed by thymidylate synthase Z Wang, S Ferrer, V Moliner, A Kohen Biochemistry 52 (13), 2348-2358, 2013 | 31 | 2013 |
| Hybrid schemes based on quantum mechanics/molecular mechanics simulations: Goals to success, problems, and perspectives S Ferrer, J Ruiz-Pernia, S Marti, V Moliner, I Tuñón, J Bertran, J Andres Advances in protein chemistry and structural biology 85, 81-142, 2011 | 31 | 2011 |
| Catalytic mechanism of dihydrofolate reductase enzyme. A combined quantum-mechanical/molecular-mechanical characterization of the N5 protonation step S Ferrer, E Silla, I Tuñón, S Martí, V Moliner The Journal of Physical Chemistry B 107 (50), 14036-14041, 2003 | 28 | 2003 |
| Investigation of the hydroxylation mechanism of noncoupled copper oxygenases by ab initio molecular dynamics simulations C Meliá, S Ferrer, J Řezáč, O Parisel, O Reinaud, V Moliner, ... Chemistry–A European Journal 19 (51), 17328-17337, 2013 | 27 | 2013 |
| A QM/MM exploration of the potential energy surface of pyruvate to lactate transformation catalyzed by LDH. Improving the accuracy of semiempirical descriptions S Ferrer, JJ Ruiz-Pernía, I Tuñón, V Moliner, M Garcia-Viloca, ... Journal of Chemical Theory and Computation 1 (4), 750-761, 2005 | 27 | 2005 |
| Quantum mechanics/molecular mechanics studies of the mechanism of falcipain-2 inhibition by the epoxysuccinate E64 K Arafet, S Ferrer, S Marti, V Moliner Biochemistry 53 (20), 3336-3346, 2014 | 24 | 2014 |
| Theoretical modeling on the reaction mechanism of p-nitrophenylmethylphosphate alkaline hydrolysis and its kinetic isotope effects V López-Canut, J Ruiz-Pernia, I Tunon, S Ferrer, V Moliner American Chemical Society, 2009 | 23 | 2009 |
| Quantum mechanics/molecular mechanics studies of the mechanism of cysteine protease inhibition by peptidyl-2, 3-epoxyketones K Arafet, S Ferrer, FV González, V Moliner Physical Chemistry Chemical Physics 19 (20), 12740-12748, 2017 | 22 | 2017 |
| Dynamic correlation networks in human peroxisome proliferator-activated receptor-γ nuclear receptor protein J Fidelak, S Ferrer, M Oberlin, D Moras, A Dejaegere, RH Stote European Biophysics Journal 39, 1503-1512, 2010 | 19 | 2010 |
| Understanding the different activities of highly promiscuous MbtI by computational methods S Ferrer, S Martí, V Moliner, I Tunon, J Bertrán Physical Chemistry Chemical Physics 14 (10), 3482-3489, 2012 | 18 | 2012 |
| Dependence of enzyme reaction mechanism on protonation state of titratable residues and QM level description: lactate dehydrogenase S Ferrer, E Silla, I Tunón, M Oliva, V Moliner, IH Williams Chemical communications, 5873-5875, 2005 | 15 | 2005 |
| Theoretical studies of the hydrolysis of antibiotics catalyzed by a metallo-β-lactamase C Meliá, S Ferrer, V Moliner, J Bertran Archives of biochemistry and biophysics 582, 116-126, 2015 | 13 | 2015 |
| Molecular mechanism of chorismate mutase activity of promiscuos MbtI S Ferrer, S Martí, J Andrés, V Moliner, I Tuñón, J Bertrán Theoretical Chemistry Accounts 128, 601-607, 2011 | 9 | 2011 |
| Computational study on hydrolysis of cefotaxime in gas phase and in aqueous solution C Melia, S Ferrer, V Moliner, I Tunon, J Bertran Journal of Computational Chemistry 33 (24), 1948-1959, 2012 | 6 | 2012 |
| Theoretical site-directed mutagenesis: Asp168Ala mutant of lactate dehydrogenase S Ferrer, I Tuñón, V Moliner, IH Williams Journal of The Royal Society Interface 5 (suppl_3), 217-224, 2008 | 4 | 2008 |
| Covalent Inhibition of the Human 20S Proteasome with Homobelactosin C Inquired by QM/MM Studies N Serrano-Aparicio, S Ferrer, K Świderek Pharmaceuticals 15 (5), 531, 2022 | 1 | 2022 |
Iñaki TuñónUniversidad de ValenciaVerificeret mail på uv.es
