Raquel Castillo
Raquel Castillo
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Understanding the Molecular Mechanism of the 1, 3‐Dipolar Cycloaddition between Fulminic Acid and Acetylene in Terms of the Electron Localization Function and Catastrophe Theory
V Polo, J Andres, R Castillo, S Berski, B Silvi
Chemistry–A European Journal 10 (20), 5165-5172, 2004
Catalytic mechanism of dihydrofolate reductase enzyme. A combined quantum-mechanical/molecular-mechanical characterization of transition state structure for the hydride …
R Castillo, J Andres, V Moliner
Journal of the American Chemical Society 121 (51), 12140-12147, 1999
A theoretical study of the catalytic mechanism of formate dehydrogenase
R Castillo, M Oliva, S Marti, V Moliner
The Journal of Physical Chemistry B 112 (32), 10012-10022, 2008
A Quantum Mechanics/Molecular Mechanics Study of the Protein–Ligand Interaction for Inhibitors of HIV‐1 Integrase
CN Alves, S Martí, R Castillo, J Andrés, V Moliner, I Tunon, E Silla
Chemistry–A European Journal 13 (27), 7715-7724, 2007
Reactivity and selectivity of iminium organocatalysis improved by a protein host
AR Nödling, K Świderek, R Castillo, JW Hall, A Angelastro, LC Morrill, ...
Angewandte Chemie 130 (38), 12658-12662, 2018
Role of Protein Flexibility in Enzymatic Catalysis: Quantum Mechanical− Molecular Mechanical Study of the Deacylation Reaction in Class A β-Lactamases
R Castillo, E Silla, I Tuñón
Journal of the American Chemical Society 124 (8), 1809-1816, 2002
A QM/MM study of the complexes formed by aluminum and iron with serum transferrin at neutral and acidic pH
JI Mujika, X López, E Rezabal, R Castillo, S Marti, V Moliner, JM Ugalde
Journal of inorganic biochemistry 105 (11), 1446-1456, 2011
Do dynamic effects play a significant role in enzymatic catalysis? A theoretical analysis of formate dehydrogenase
M Roca, M Oliva, R Castillo, V Moliner, I Tuñón
Chemistry–A European Journal 16 (37), 11399-11411, 2010
Effect of electron-withdrawing substituents on the electrophilicity of carbonyl carbons
R Contreras, J Andrés, LR Domingo, R Castillo, P Pérez
Tetrahedron 61 (2), 417-422, 2005
Hydrolysis of phosphotriesters: a theoretical analysis of the enzymatic and solution mechanisms
V López‐Canut, JJ Ruiz‐Pernía, R Castillo, V Moliner, I Tuñón
Chemistry–A European Journal 18 (31), 9612-9621, 2012
A quantum mechanic/molecular mechanic study of the wild-type and N155S mutant HIV-1 integrase complexed with diketo acid
CN Alves, S Martí, R Castillo, J Andrés, V Moliner, I Tuñón, E Silla
Biophysical journal 94 (7), 2443-2451, 2008
Catalysis in Glycine N-Methyltransferase:  Testing the Electrostatic Stabilization and Compression Hypothesis
A Soriano, R Castillo, C Christov, J Andrés, V Moliner, I Tuñón
Biochemistry 45 (50), 14917-14925, 2006
A Theoretical Study of the Favorskii Rearrangement. Calculation of Gas-Phase Reaction Paths and Solvation Effects on the Molecular Mechanism for the Transposition of the α …
V Moliner, R Castillo, VS Safont, M Oliva, S Bohn, I Tunon, J Andrés
Journal of the American Chemical Society 119 (8), 1941-1947, 1997
Calculation of binding energy using BLYP/MM for the HIV-1 integrase complexed with the S-1360 and two analogues
CN Alves, S Martí, R Castillo, J Andrés, V Moliner, I Tunon, E Silla
Bioorganic & medicinal chemistry 15 (11), 3818-3824, 2007
A theoretical study of addition of organomagnesium reagents to chiral α-alkoxy carbonyl compounds
VS Safont, V Moliner, M Oliva, R Castillo, J Andrés, F González, M Carda
The Journal of Organic Chemistry 61 (10), 3467-3475, 1996
Using Grote− Hynes Theory To Quantify Dynamical Effects on the Reaction Rate of Enzymatic Processes. The Case of Methyltransferases
R Castillo, M Roca, A Soriano, V Moliner, I Tunon
The Journal of Physical Chemistry B 112 (2), 529-534, 2008
Homofugality: A new reactivity index describing the leaving group ability in homolytic substitution reactions
D Guerra, R Castillo, J Andrés, P Fuentealba, A Aizman, R Contreras
Chemical physics letters 424 (4-6), 437-442, 2006
Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulation of Wild-Type and Seven Mutants of CpNagJ in Complex with PUGNAc
J Lameira, CN Alves, V Moliner, S Marti, R Castillo, I Tunon
The Journal of Physical Chemistry B 114 (20), 7029-7036, 2010
Lewis Acid Mediated Domino Reaction between 2‐Cyclohexenone and Methyl Azide–A DFT Study
R Castillo, J Andrés, LR Domingo
European journal of organic chemistry 2005 (21), 4705-4709, 2005
A theoretical study on the molecular mechanism for the normal Reimer–Tiemann reaction
R Castillo, V Moliner, J Andres
Chemical Physics Letters 318 (1-3), 270-275, 2000
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