N. Kanaan, M. Roca, S. Martí, V. Moliner and I. Tuñón Application of Grote-Hynes theory to the reaction catalyzed by Thymidylate Synthase"  J. Phys. Chem. B. 114, 13593–13600 (2010).

D.S.B. Brasil, A. H. Muller, G.M.S.P. Guilhon, C.N. Alves, G. Peris, R. Llusar, V. Moliner "Isolation, X-ray Crystal Structure and Theoretical Calculations of the New Compound 8-epicordatin and Identification of Others Terpenes and Steroids from the Bark and Leaves of Croton palanostigma Klotzsch." J. Braz. Chem. Soc. 21, 731-739 (2010).

N. Kanaan, M. Roca, S. Martí, V. Moliner and I. Tuñón "Theoretical Study of the Temperature Dependence of Dynamic Effects in Thymidylate Synthase." Phys. Chem. Chem. Phys. 12, 11657 - 11664 (2010).

M. Roca, M. Oliva, R. Castillo, V. Moliner and I. Tuñón "Do Dynamic Effects Play a Significant Role in Enzymatic Catalysis? A Theoretical Analysis of the Formate Dehydrogenase." Chem. Eur. J. 16, 11399 - 11411 (2010)

J. Lameira, C. N. Alves, V. Moliner, S. Martí, R. Castillo and I. Tuñón "Quantum Mechanical / Molecular Mechanical Molecular Dynamics Simulation of the Wild-Type and Seven Mutants of CpNagJ in Complex with PUGNAc" J. Phys. Chem. B. 114, 7029-7036 (2010).

V. López-Canut, M. Roca, J. Bertrán, V. Moliner and I. Tuñón "Theoretical Study of Phosphodiesters Hydrolysis in Nucleotide Pyrophosphatase/Phosphodiesterase. Environmental effects on the reaction mechanism" J. Am. Chem. Soc. 132, 6955-6963 (2010).

S. Ferrer, S. Martí, V. Moliner and I. Tuñón "Computational Modelling of Biological Systems: The LDH Story." Springer, P. Paneth and A. Dybala-Defratyka Eds. (2010).

S. Martí, J. Andrés, V. Moliner, E. Silla, I. Tuñón and J. Bertrán "Theoretical QM/MM studies of enzymatic pericyclic reactions." Interdiscip Sci Comput Life Sci. 2, 115–131 (2010).

S. Martí, J. Andrés, V. Moliner, E. Silla, I. Tuñón and J. Bertrán "Mechanism and plasticity of Isochorismate Pyruvate Lyase. A Computational Study." J. Am. Chem. Soc. 131, 16156-16162 (2009).

V. López-Canut, J. Ruiz-Pernía, I. Tuñón, S. Ferrer and V. Moliner "Theoretical Modeling on the Reaction Mechanism of Phosphate Monoester Hydrolysis in Alkaline Phosphate" J. Phys. Chem. B. 113, 7816-7824 (2009).

A. de la Lande, D. Salahub, V. Moliner, H. Gérard, J.P. Piquemal, O. Parisel "Dioxygen Activation by Mononuclear Copper Enzymes: Insights from a Tripodal Ligand Mimicking Their CuM Coordination Sphere" Inorg. Chem. 48, 7003-7005 (2009).

J. Ruiz-Pernía, C. N. Alves, V. Moliner, E. Silla, I. Tuñón "A QM/MM study of the reaction mechanism for the 3’-processing step catalyzed by HIV-1 integrase" J. Mol. Struct. THEOCHEM, 898, 115-120 (2009).

V. López-Canut, J. Ruiz-Pernía, I. Tuñón, S. Ferrer and V. Moliner "Theoretical Modeling on the Reaction Mechanism of p-Nitrophenylmethylphosphate Hydrolysis in Aqueous Solution from Kinetic Isotope Effects" J. Chem. Theor. Comp. 5, 439-442 (2009).

N. Kanaan, S. Martí, V. Moliner and A. Kohen "QM/MM study of Thymidylate Synthase: Enzymatic motions and the temperature dependence of the rate limiting step" 
J. Phys. Chem. A. 113, 2176-2182 (2009).

J. Lameira, C. N. Alves, V. Moliner, S. Martí, N. Kanan and I. Tuñón "A Quantum Mechanics/Molecular Mechanic Study of the Protein-Ligand Interaction of two potent inhibitors of Human O-GlcNAcase: PUGNAc and NAG-Thiazoline." J. Phys. Chem. B. 112, 14260-14266 (2008).

C. J. R. Illingworth, K. E. Parkes, C. R. Snell, S. Martí, V. Moliner and C. A. Reynolds "The effect of MM polarization on the QM/MM transition state stabilization: application to chorismate mutase" Molecular Physics. 106, 1511-1515 (2008).

J. J. Ruiz-Pernia, I Tuñón, V. Moliner, J. T. Hynes, and M. Roca "Dynamic effects on reaction rates in a Michael addition catalyzed by chalcone isomerase. Beyond the frozen environment approach" J. Am. Chem. Soc. 130, 7477-7488 (2008).

A de la Lande, O. Parisel, H. Gerard, V. Moliner and O. Reinaud "Theoretical exploration on the oxidative properties of a [(trenMe1)CuO2]+ adduct relevant to monooxygenase enzymes: insights into the competitive dehydrogenation vs. hydroxylation reaction pathways" Chem. Eur. J. 14, 6465-6473 (2008).

Martí, J. Andrés, V. Moliner, E. Silla, I. Tuñón and J. Bertrán "Predicting an improvement of secondary catalytic activity of promiscuos Isochorismate Pyruvate Lyase by Computational Design" J. Am. Chem. Soc. 130, 2894-2895 (2008).

S. Martí, J. Andrés, V. Moliner, E. Silla, I. Tuñón and J. Bertrán "Computational Design of Biological Catalysts" Chem. Soc. Rev. 37, 2634–2643 (2008).

R. Castillo, M. Oliva, S. Martí and V. Moliner "A Theoretical Study of the Catalytic Mechanism of Formate Dehydrogenase" J. Phys. Chem. B. 112, 10012-10022 (2008).

R. Castillo, M. Roca, A. Soriano, V. Moliner and I. Tuñón "Using Grote-Hynes Theory to Quantify Dynamical Effects on the Reaction Rate of Enzymatic Processes. The Case of Methyltransferases" J. Phys. Chem. B. 112, 529-534 (2008).

S. Ferrer, I. Tuñón, V. Moliner and I. H. Williams "Theoretical site directed mutagenesis: Asp168Ala mutant of lactate dehydrogenase" J. R. Soc. Interface 5, S217–S224 (2008).

C. N. Alves, S. Martí, R. Castillo, J. Andrés, V. Moliner, I. Tuñón and E. Silla "A Quantum Mechanics/Molecular Mechanic Study of the Wild-Type and N155S Mutant HIV-1 Integrase Complexed with a Diketo Acid." Biophys. J. 94, 2443-2451 (2008).

S. Martí, J. Andrés, V. Moliner, E. Silla, I. Tuñón and J. Bertrán "Theoretical Study of Catalytic Efficiency of a Diels-Alderase Catalytic Antibody. An indirect effect produced during the maturation process." Chem. Eur. J. 14, 596-602 (2008).

M. Roca, L. de Maria, S. J. Wodack, V. Moliner, I. Tuñón and J. Giraldo "Coupling of the guanosine glycosidic bond conformation and the ribonucleotide cleavage reaction: Implications forbarnase catalysis." Proteins-Structure Function and Bioinformatics. 70, 415-428 (2008).

C. N. Alves, S. Martí, R. Castillo, J. Andrés, V. Moliner, I. Tuñón and E. Silla "A QM/MM Study of the Protein-Ligand Interaction for Inhibitors of HIV-1 Integrase."
Chem. Eur. J. 13, 7715-7724 (2007).

A de la Lande, S. Martí, O. Parisel and V. Moliner "Long Distance Electron Transfer Mechanism in Peptidylglycine -Hydroxylating Monooxygenase (PHM): a perfect Fitting for a Water Bridge." J. Am. Chem. Soc. 129, 11700-11707 (2007).

S. Martí, J. Andrés, V. Moliner, E. Silla, I. Tuñón and J. Bertrán "Computer Aided Rational Design of Catalytic Antibodies: The 1F7 Case." Angew. Chem. Int. Ed. 46, 286-290 (2007).

A de la Lande, V. Moliner and O. Parisel "Singlet-triplet gaps in large multireference systems: spin-flip-driven alternatives for bioinorganic modelling." J. Chem. Phys. 126, 035102 (2007).

N. Kanaan, S. Martí, V. Moliner and A. Kohen "A QM/MM Study of the catalytic Mechanism of the Thymidylate Synthase." Biochemistry. 46, 3704-3713 (2007).

C. N. Alves, S. Marti, R. Castillo, J. Andrés, V. Moliner, I. Tuñón and E. Silla "Calculation of binding energy using BLYP/MM for the HIV-1 integrase complexed with the S-1360 and two analogues" Biorg. Med. Chem. 15, 3818-3824 (2007).

A. Soriano, R. Castillo, C. Christov, V. Moliner and I.Tuñón "Catalysis in Glycine N-methyltransferase. Testing Electrostatic Stabilization and Compression Hypothesis" Biochemistry. 45, 14917-14925 (2006).

S. Ferrer, I. Tuñón, S. Martí, V. Moliner, M. García-Viloca, A. González-Lafont and J.M. Lluch "A Theoretical Analysis of Rate Constants and Kinetic Isotope Effects Corresponding to Different Reactant Valleys in Lactato Dehydrogenase." J. Am. Chem. Soc. 128, 16851-16863 (2006).

A. de la Lande, H. Gerard, V. Moliner, G. Izzet, O. Reinaud and O. Parisel "Theoretical modelling of tripodal CuN3 and CuN4 cuprous complexes interacting with O2, CO or CH3CN." J. Biol. Inorg. Chem. 11, 593-608 (2006).

M. Roca, V. Moliner, I. Tuñón and J. T. Hynes "Coupling between Protein and reaction Dynamics in Enzyme Processes. Application of Grote-Hynes Theory to Catechol O-Methyltransferase." J. Am. Chem. Soc. 128, 6186-6193 (2006)

J. Lameira, V. Moliner, E. Silla, and C. N. Alves "A functional Density study of flavonoid compounds with anti-HIV activity." Eur. J. Med. Chem. 41, 593-608 (2006).

M. Roca, V. Moliner, J. J. Ruiz-Pernia, E. Silla and I. Tuñón "Activation free energy of Catechol O-Methyl transferase. Corrections to the potential of mean force" 
J. Phys. Chem. A., 110, 503-509 (2006).

S. Martí, J. Andrés, V. Moliner, E. Silla, I. Tuñón and J. Bertrán "The stereoselectivity behaviour of the AZ28 antibody catalyzed oxy-Cope rearrangement" 
J. Phys. Chem. A., 110, 726-730 (2006).

S. Martí, J. Andrés, V. Moliner, E. Silla, I. Tuñón and J. Bertrán "Improving catalytic antibodies by means of computational techniques" Modelling Molecular Structure and Reactivity in Biological Systems, Editado por: J. J. Naidoo, J. Brady, M. J. Field, J. Gao and M. Hann. Royal Soc. Chem. Publising. ISBN 0 854046682 (2006).