| 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 | 118 | 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 | 97 | 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 | 70 | 2008 |
| 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 | 49 | 2018 |
| 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 | 46 | 2007 |
| 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 | 40 | 2011 |
| 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 | 38 | 2012 |
| 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 | 36 | 2002 |
| 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 | 35 | 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 | 35 | 2005 |
| 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 | 33 | 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 | 32 | 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 | 28 | 1997 |
| 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 | 22 | 2006 |
| 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 | 21 | 2008 |
| 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 | 21 | 1996 |
| 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 | 20 | 2007 |
| 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 | 17 | 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 | 16 | 2005 |
| Quantum mechanical/molecular mechanical study on the Favorskii rearrangement in aqueous media R Castillo, J Andrés, V Moliner The Journal of Physical Chemistry B 105 (12), 2453-2460, 2001 | 16 | 2001 |
Vicent MolinerUniversitat Jaume IEmail verificata su uji.es