Silvia Ferrer
Silvia Ferrer
Universitat Jaume I, Castellón (UJI)
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Temperature dependence of the kinetic isotope effects in thymidylate synthase. A theoretical study
N Kanaan, S Ferrer, S Martí, M Garcia-Viloca, A Kohen, V Moliner
Journal of the American Chemical Society 133 (17), 6692-6702, 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
Computational study of the catalytic mechanism of the cruzain cysteine protease
K Arafet, S Ferrer, V Moliner
ACS Catalysis 7 (2), 1207-1215, 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
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
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
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
Hybrid schemes based on quantum mechanics/molecular mechanics simulations: Goals to success, problems, and perspectives
S Ferrer, J Ruiz-Pernía, S Martí, V Moliner, I Tuñón, J Bertrán, J Andrés
Advances in protein chemistry and structural biology 85, 81-142, 2011
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
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
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
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
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
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
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
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
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
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
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
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
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