Publicacions en revistes

• Computational study of the mechanism of a polyurethane esterase A (PueA) from Pseudomonas chlororaphis (Epub ahead of print)

  Katarzyna Patrycja Swiderek, Sergio Martí Forés, Kemel Arafet Cruz, Vicente Moliner Ibáñez. FARADAY DISCUSSIONS. Num. online. pp. 1-18. 2024. Científic.

• Peptidyl nitroalkene inhibitors of main protease rationalized by computational and crystallographic investigations as antivirals against SARS-CoV-2

  Francisco J. Medrano, Sergio De la Hoz Rodríguez, Sergio Martí Forés, Kemel Arafet Cruz, Tanja Schirmeister, Stefan J. Hammerschmidt, Christin Mueller, Agueda Gonzalez-Martinez, Elena Santillana, John Ziebuhr, Antonio Romero, Collin Zimmer, Annabelle Weldert, Robert Zimmermann, Alessio Lodola, Katarzyna Patrycja Swiderek, Vicente Moliner Ibáñez, Florenci Vicent González Adelantado. Communications Chemistry. Num. 1. Vol. 7. pp. 1-16. 2024. Científic.

• Mechanistic Modeling of Lys745 Sulfonylation in EGFR C797S Reveals Chemical Determinants for Inhibitor Activity and Discriminates Reversible from Irreversible Agents

  Kemel Arafet Cruz, Laura Scalvini, Francesca Galvani, Sergio Martí Forés, Vicente Moliner Ibáñez, Marco Mor, Alessio Lodola. JOURNAL OF CHEMICAL INFORMATION AND MODELING. Num. 4. Vol. 63. pp. 1301-1312. 2023. Científic.

• Computational Study of the Inhibition of RgpB Gingipain, a Promising Target for the Treatment of Alzheimer's Disease

  Santiago Movilla Nuñez, Sergio Martí Forés, María Teresa Roca Moliner, Vicente Moliner Ibáñez. JOURNAL OF CHEMICAL INFORMATION AND MODELING. Num. 3. Vol. 63. pp. 950-958. 2023. Científic.

• Impact of Warhead Modulations on the Covalent Inhibition of SARS-CoV-2 Mpro Explored by QM/MM Simulations

  Sergio Martí Forés, Kemel Arafet Cruz, Alessio Lodola, Adrian J. Mulholland, Katarzyna Patrycja Swiderek, Vicente Moliner Ibáñez. ACS CATALYSIS. Num. 1. Vol. 12. pp. 698-708. 2022. Científic.

• Assessment of the PETase conformational changes induced by poly(ethylene terephthalate) binding

  Clauber Henrique Souza da Costa, Alberto M. dos Santos, Cláudio Nahum Alves, Sergio Martí Forés, Vicente Moliner Ibáñez, Kauê Santana, Jerônimo Lameira. PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS . Num. 10. Vol. 89. pp. 1340-1352. 2021. Científic.

• Unrevealing the Proteolytic Activity of RgpB Gingipain from Computational Simulations

  Santiago Movilla Núñez, Sergio Martí Forés, María Teresa Roca Moliner, Vicente Moliner Ibáñez. JOURNAL OF CHEMICAL INFORMATION AND MODELING. Num. 9. Vol. 61. pp. 4582-4593. 2021. Científic.

• A QM/MM study on the origin of retro-aldolase activity of a catalytic antibody

  Daria De Raffele, Sergio Martí Forés, Vicente Moliner Ibáñez. CHEMICAL COMMUNICATIONS . Num. 43. Vol. 57. pp. 5306-5309. 2021. Científic.

• QMCube (QM3): An all‐purpose suite for multiscale QM/MM calculations

  Sergio Martí Forés. JOURNAL OF COMPUTATIONAL CHEMISTRY . Num. 6. Vol. 42. pp. 447-457. 2021. Científic.

• Are Heme-Dependent Enzymes Always Using a Redox Mechanism? A Theoretical Study of the Kemp Elimination Catalyzed by a Promiscuous Aldoxime Dehydratase

  Sergio Martí Forés, Iñaki Tuñón, Vicente Moliner Ibáñez, Joan Bertran. ACS CATALYSIS. Num. 19. Vol. 10. pp. 11110-11119. 2020. Científic.

• Understanding the Directed Evolution of De Novo Retro-Aldolases from QM/MM Studies

  Daria De Raffele, Sergio Martí Forés, Vicente Moliner Ibáñez. ACS CATALYSIS. Num. 14. Vol. 10. pp. 7871-7883. 2020. Científic.

• Examination of the performance of semiempirical methods in QM/MM studies of the S(N)2-like reaction of an adenylyl group transfer catalysed by ANT4 '

  Sergio Martí Forés, Vicente Moliner Ibáñez, Katarzyna Patrycja Swiderek. THEORETICAL CHEMISTRY ACCOUNTS . Num. 11. Vol. 138. 2019. Científic.

• QM/MM Theoretical Studies of a de Novo Retro-Aldolase Design

  Daria De Raffele, Sergio Martí Forés, Vicente Moliner Ibáñez. ACS CATALYSIS. Num. 3. Vol. 9. pp. 2482-2492. 2019. Científic.

• Theoretical Studies on Mechanism of Inactivation of Kanamycin A by 4 '-O-Nucleatidyltransferase

  Sergio Martí Forés, Agatha Bastida, Katarzyna Patrycja Swiderek. Frontiers in Chemistry. Vol. 6. pp. 1-11. 2019. Científic.

• Molecular mechanism of the site-specific self-cleavage of the RNA phosphodiester backbone by a twister ribozyme

  Katarzyna Patrycja Swiderek, Sergio Martí Forés, Iñaki Tuñón, Vicente Moliner Ibáñez, Juan Bertran. THEORETICAL CHEMISTRY ACCOUNTS . Num. 3. Vol. 136. 2017. Científic.

• Theoretical Study of the Mechanism of Exemestane Hydroxylation Catalyzed by Human Aromatase Enzyme

  Ignacio Viciano Gonzalo, Sergio Martí Forés. JOURNAL OF PHYSICAL CHEMISTRY B . Num. 13. Vol. 120 . pp. 3331-3343. 2016. Científic.

• Peptide Bond Formation Mechanism Catalyzed by Ribosome

  Katarzyna Patrycja Swiderek, Sergio Martí Forés, I. Tuñón, Vicente Moliner Ibáñez, J. Bertran. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY . Num. 37. Vol. 137 . pp. 12024-12034. 2015. Científic.

• QM/MM modeling of the hydroxylation of the androstenedione substrate catalyzed by cytochrome P450 aromatase (CYP19A1)

  Ignacio Viciano Gonzalo, Raquel Castillo Solsona, Sergio Martí Forés. JOURNAL OF COMPUTATIONAL CHEMISTRY . Num. 23. Vol. 36 . pp. 1736-1747. 2015. Científic.

• Joint Use of Bonding Evolution Theory and QM/MM Hybrid Method for Understanding the Hydrogen Abstraction Mechanism via Cytochrome P450 Aromatase

  Ignacio Viciano Gonzalo, P. González Navarrete, Juan Manuel Andrés Bort, Sergio Martí Forés. JOURNAL OF CHEMICAL THEORY AND COMPUTATION. Num. 4. Vol. 11 . pp. 1470-1480. 2015. Científic.

• Protein Conformational Landscapes and Catalysis. Influence of Active Site Conformations in the Reaction Catalyzed by L-Lactate Dehydrogenase

  Katarzyna Patrycja Swiderek, I. Tuñon, Sergio Martí Forés, Vicente Moliner Ibáñez. ACS CATALYSIS. Num. 2. Vol. 5 . pp. 1172-1185. 2015. Científic.

• Quantum Mechanics/Molecular Mechanics Studies of the Mechanism of Falcipain-2 Inhibition by the Epoxysuccinate E64

  Kemel Arafet Cruz, Silvia Ferrer Castillo, Sergio Martí Forés, Vicente Moliner Ibáñez. BIOCHEMISTRY. Num. 20. Vol. 53 . pp. 3336-3346. 2014. Científic.

• Theoretical Study of Primary Reaction of Pseudozyma antarctica Lipase B as the Starting Point To Understand Its Promiscuity

  Katarzyna Patrycja Swiderek, Sergio Martí Forés, Vicente Moliner Ibáñez. ACS CATALYSIS. Num. 2. Vol. 4 . pp. 426-434. 2014. Científic.

• New Insight into the Electronic Structure of Iron (IV)-oxo Porphyrin Compound I. A Quantum Chemical Topological Analysis

  Ignacio Viciano Gonzalo, Slawomir Berski, Sergio Martí Forés, Juan Manuel Andrés Bort. JOURNAL OF COMPUTATIONAL CHEMISTRY . Num. 9. Vol. 34 . pp. 780-789. 2013. Científic.

• Role of Solvent on Nonenzymatic Peptide Bond Formation Mechanisms and Kinetic Isotope Effects

  Katarzyna Patrycja Swiderek, Iñaki Tuñón, Sergio Martí Forés, Vicente Moliner Ibáñez, Juan Beltrán. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY . Num. 23. Vol. 135 . pp. 8708-8719. 2013. Científic.

• Studying the role of protein dynamics in an S(N)2 enzyme reaction using free-energy surfaces and solvent coordinates

  Rafael GarcÍa-Meseguer, Sergio Martí Forés, José Javier Ruiz Pernia, Vicente Moliner Ibáñez. NATURE CHEMISTRY. Num. 7. Vol. 5 . pp. 566-571. 2013. Científic.

• The catalytic mechanism of glyceraldehyde 3-phosphate dehydrogenase from Trypanosoma cruzi elucidated via the QM/MM approach

  Mauro Reis, Claudio Nahum Alves, Jeronimo Lameira, Iñaki Tuñón, Sergio Martí Forés, Vicente Moliner Ibáñez. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. Num. 11. Vol. 15 . pp. 3772-3785. 2013. Científic.

• Computational study of the mechanism of half-reactions in class 1A dihydroorotate dehydrogenase from Trypanosoma cruzi

  Natalia de Farias Silva, Jeronimo Lameira, Claudio Nahum Alves, Sergio Martí Forés. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. Num. 43. Vol. 15 . pp. 18863-18871. 2013. Científic.

• Increased Dynamic Effects in a Catalytically Compromised Variant of Escherichia coli Dihydrofolate Reductase

  José Javier Ruiz Pernia, Louis Y. P. Luk, Rafael García-Meseguer, Sergio Martí Forés, E. Joel Loveridge, Iñaki Tuñón, Vicente Moliner Ibáñez, Rudolf K. Allemann. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY . Num. 135. Vol. 49 . pp. 18689-18696. 2013. Científic.

• A collective coordinate to obtain free energy profiles for complex reactions in condensed phases

  Kirill Zinovjev, Sergio Martí Forés, Inaki Tunon. JOURNAL OF CHEMICAL THEORY AND COMPUTATION. Num. 5. Vol. 8 . pp. 1795-1801. 2012. Científic.

• Do zwitterionic species exist in the non-enzymatic peptide bond formation?

  Katarzyna Patrycja Swiderek, Iñaki Tuñón, Sergio Martí Forés, Vicente Moliner Ibáñez, Juan Bertran. CHEMICAL COMMUNICATIONS . Num. 91. Vol. 48 . pp. 11253-11255. 2012. Científic.

• Computational analysis of human OGA structure in complex with PUGNAc and NAG-thiazoline derivatives

  Nelson Alberto N. de Alencar, Paulo Robson M. Sousa, José Rogerio A. Silva, Jeronimo Lameira, Claudio Nahum Alves, Sergio Martí Forés, Vicente Moliner Ibáñez. JOURNAL OF CHEMICAL INFORMATION AND MODELING. Num. 10. Vol. 52 . pp. 2775-2783. 2012. Científic.

• Theoretical studies of HIV-1 reverse transcriptase inhibition

  Katarzyna Patrycja Swiderek, Sergio Martí Forés, Vicente Moliner Ibáñez. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. Num. 36. Vol. 14 . pp. 12614-12624. 2012. Científic.

• Understanding the different activities of highly promiscuous MbtI by computational methods

  Silvia Ferrer Castillo, Sergio Martí Forés, Vicente Moliner Ibáñez, Iñaki Tuñón, Juan Bertrán. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. Num. 10. Vol. 14 . pp. 3482-3489. 2012. Científic.

• A novel strategy to study electrostatic effects in chemical reactions: Differences between the role of solvent and the active site of chalcone isomerase in a michael addition

  José Javier Ruiz Pernia, Sergio Martí Forés, Vicente Moliner Ibáñez, I. Tuñón. JOURNAL OF CHEMICAL THEORY AND COMPUTATION. Num. 5. Vol. 8 . pp. 1532-1535. 2012. Científic.

• A QM/MM study of the complexes formed by aluminum and iron with serum transferrin at neutral and acidic pH

  J.I. Mujika, X. Lopez, E. Rezabal, Raquel Castillo Solsona, Sergio Martí Forés, Vicente Moliner Ibáñez, J.M. Ugalde. JOURNAL OF INORGANIC BIOCHEMISTRY . Num. 11. Vol. 105 . pp. 1446-1456. 2011. Científic.

• Temperature Dependence of the Kinetic Isotope Effects in Thymidylate Synthase. A Theoretical Study

  Natalia Kanaan Izquierdo, Silvia Ferrer Castillo, Sergio Martí Forés, Mireia Garcia-Viloca, Amnon Kohen, Vicente Moliner Ibáñez. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY . Num. 17. Vol. 133 . pp. 6692-6702. 2011. Científic.

• Diseño Computacional de Catalizadores Biológicos

  Sergio Martí Forés, Vicente Moliner Ibáñez, Juan Manuel Andrés Bort, María Teresa Roca Moliner, Violeta López, E. Silla, I. Tuñon, J. Bertrán. ANALES DE QUÍMICA. Num. 107. Vol. 2 . pp. 144-153. 2011. Científic.

• Enzyme molecular mechanism as starting point to design new inhibitors. A theoretical study of O-GlcNAcase

  Jeronimo Lameira, Claudio Nahum Alves, Iñali Tuñón, Sergio Martí Forés, Vicente Moliner Ibáñez. JOURNAL OF PHYSICAL CHEMISTRY B . Num. 20. Vol. 115 . pp. 6764-6775. 2011. Científic.

• Molecular mechanism of chorismate mutase activity of promiscuos MbtI

  Silvia Ferrer Castillo, Sergio Martí Forés, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez, Iñaki Tuñon, Juan Bertran. THEORETICAL CHEMISTRY ACCOUNTS . Num. 4. Vol. 128 . pp. 601-607. 2011. Científic.

• Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulation of Wild-Type and Seven Mutants of CpNag.J in Complex with PUGNAc

  Jeronimo Lameira, Claudio Nahum, Vicente Moliner Ibáñez, Sergio Martí Forés, Raquel Castillo Solsona, Iñaki Tuñón. JOURNAL OF PHYSICAL CHEMISTRY B . Num. 20. Vol. 114 . pp. 7029-7036. 2010. Científic.

• Theoretical Study of the Temperature Dependence of Dynamic Effects in Thymidylate Synthase

  Natalia Kanaan Izquierdo, María Teresa Roca Moliner, Iñaki Tuñón, Sergio Martí Forés, Vicente Moliner Ibáñez. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. Num. 37. Vol. 12 . pp. 11657-11664. 2010. Científic.

• Theoretical QM/MM studies of enzymatic pericyclic reactions

  Sergio Martí Forés, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez, E. Silla, I. Tuñón, J. Bertrán. INTERDISCIPLINARY SCIENCES. COMPUTATIONAL LIFE SCIENCES. Num. 1. Vol. 2 . pp. 115-131. 2010. Científic.

• Application of Grote-Hynes Theory to the Reaction Catalyzed by Thymidylate Synthase

  Natalia Kanaan Izquierdo, Maite Roca, María Teresa Roca Moliner, Inaki Tunon, Sergio Martí Forés, Vicente Moliner Ibáñez. JOURNAL OF PHYSICAL CHEMISTRY B . Num. 42. Vol. 114 . pp. 13593-13600. 2010. Científic.

• Mechanism and plasticity of Isochorismate Pyruvate Lyase. A Computational Study

  Sergio Martí Forés, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez, Estanislao Silla, Iñaki Tuñón, Juan Bertrán. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY . Num. 131. Vol. 44 . pp. 16156-16161. 2009. Científic.

• Toward Understanding the Photochemistry of Photoactive Yellow Protein: A CASPT2/CASSCF and Quantum Theory of Atoms in Molecules Combined Study of a Model Chromophore in Vacuo

  P.B. Coto, D. Roca-Sanjuán, L.Serrano-Andrés, A. Martín-Pendás, Sergio Martí Forés, Juan Manuel Andrés Bort. JOURNAL OF CHEMICAL THEORY AND COMPUTATION. Num. 11. Vol. 5 . pp. 3032-3038. 2009. Científic.

• Multipoint molecular recognition within a calix[6]arene funnel complex

  David Coquière, Aurelien de la Lande, Sergio Martí Forés, Olivier Parisel, Thierry Prangé, Olivia Reinaud. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA. Num. 26. Vol. 106 . pp. 10449-10454. 2009. Científic.

• QM/MM study of Thymidylate Synthase: Enzymatic motions and the temperature dependence of the rate limiting step

  Natalia Kanaan Izquierdo, Sergio Martí Forés, Vicente Moliner Ibáñez, Amnon Kohen. JOURNAL OF PHYSICAL CHEMISTRY A . Num. 10. Vol. 113 . pp. 2176-2182. 2009. Científic.

• Theoretical Modeling on the Reaction Mechanism of Phosphate Monoester Hydrolysis in Alkaline Phosphate

  Violeta López, Sergio Martí Forés, Juan Bertran, Vicente Moliner Ibáñez, Iñaki Tuñón. JOURNAL OF PHYSICAL CHEMISTRY B . Num. 22. Vol. 113 . pp. 7816-7824. 2009. Científic.

• A theoretical study of the catalytic mechanism of formate dehydrogenase

  Raquel Castillo Solsona, Mónica Oliva Domínguez, Sergio Martí Forés, Vicente Moliner Ibáñez. JOURNAL OF PHYSICAL CHEMISTRY B . Num. 32. Vol. 112 . pp. 10012-10022. 2008. Científic.

• The effect of MM polarization on the QM/MM transition state stabilization: application to chorismate mutase

  C.R.J. Illingworth, K.E. Parkes, C.R. Snell, Sergio Martí Forés, Vicente Moliner Ibáñez, C.A. Reynolds. MOLECULAR PHYSICS . Num. 12-13. Vol. 106 . pp. 1511-1515. 2008. Científic.

• A quantum mechanics/molecular mechanics study of the protein-ligand interaction of two potent inhibitors of human O-GlcNAcase: PUGNAc and NAG-Thiazoline

  Jeronimo Lameira, Claudio Nahum, Vicente Moliner Ibáñez, Sergio Martí Forés, Natalia Kanaan Izquierdo, Iñaki Tuñón. JOURNAL OF PHYSICAL CHEMISTRY B . Num. 45. Vol. 112 . pp. 14260-14266. 2008. Científic.

• Origin of the absorption maxima of the photoactive yellow protein resolved via ab initio multiconfigurational methods

  Pedro B. Coto, Sergio Martí Forés, Mónica Oliva Domínguez, Massimo Olivucci, Manuela Merchán, Juan Manuel Andrés Bort. JOURNAL OF PHYSICAL CHEMISTRY B . Num. 24. Vol. 112 . pp. 7153-7156. 2008. Científic.

• Predicting an improvement of secondary catalytic activity of promiscuos isochorismate pyruvate pyase by computational design

  Sergio Martí Forés, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez, Estanislao Silla, Iñaki Tuñón, Juan Bertrán. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY . Num. 10. Vol. 130 . pp. 2894-2895. 2008. Científic.

• Computational design of biological catalysts

  Sergio Martí Forés, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez, E. Silla, I. Tuñón, J. Bertrán. CHEMICAL SOCIETY REVIEWS . Num. 12. Vol. 37 . pp. 2634-2643. 2008. Científic.

• Theoretical study of catalytic efficiency of a Diels-Alderase catalytic antibody: an indirect effect produced during the maturation process

  Sergio Martí Forés, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez, E. Silla, I. Tuñón, J. Bertrán. CHEMISTRY-A EUROPEAN JOURNAL. Num. 2. Vol. 14 . pp. 596-602. 2008. Científic.

• Analysis of the decarboxylation step in mammalian histidine decarboxylase - A computational study

  Aurelio A. Moya-Garcia, Javier Ruiz Pernía, Sergio Martí Forés, Francisca Sánchez, Iñaki Tuñón. JOURNAL OF BIOLOGICAL CHEMISTRY. Num. 18. Vol. 283 . pp. 12393-12401. 2008. Científic.

• A quantum mechanic/molecular mechanic study of the wild type and N155S mutant HIV-1 integrase complexed with diketo acid

  Claudio Nahum, Sergio Martí Forés, Raquel Castillo Solsona, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez, Inaki Tuñón, Estanislao Silla. BIOPHYSICAL JOURNAL. Num. 7. Vol. 94 . pp. 2443-2451. 2008. Científic.

• Computer-Aided rational design of catalytic antibodies: the 1F7 case

  Sergio Martí Forés, Juan Manuel Andrés Bort, E. Silla, Vicente Moliner Ibáñez, I. Tuñon, J. Bertrán. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION. Num. 1-2. Vol. 46 . pp. 286-290. 2007. Científic.

• Study of the interactions between thymidylate synthase and several inhibitors

  Natalia Kanaan Izquierdo, Sergio Martí Forés, Vicente Moliner Ibáñez, Amnon Johen. DRUGS OF THE FUTURE . Num. Supplement: A. Vol. 32 . pp. 94-95. 2007. Científic.

• Long distance electron-transfer mechanism in peptidylglycine -hydroxylating monooxigenase: a perfect fitting for a water bridge

  Aurélien de la Lande, Sergio Martí Forés, Oliver Parisel, Vicente Moliner Ibáñez. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY . Num. 38. Vol. 129 . pp. 11700-11707. 2007. Científic.

• A quantum mechanics/molecular mechanics study of the protein-ligand interaction for inhibitors of HIV-1 integrase

  Cláudio N. Alves, Sergio Martí Forés, Raquel Castillo Solsona, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez, Iñaki Tuñón, Estanislao Silla. CHEMISTRY-A EUROPEAN JOURNAL. Num. 27. Vol. 13 . pp. 7715-7724. 2007. Científic.

• Calculation of binding energy using BLYP/MM for the HIV-1 integrase complexed with the S-1360 and two analogues

  Cláudio N. Alves, Sergio Martí Forés, Raquel Castillo Solsona, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez, Iñaki Tuñon, Estanislao Silla. BIOORGANIC & MEDICINAL CHEMISTRY . Num. 11. Vol. 15 . pp. 3818-3824. 2007. Científic.

• A quantum mechanics/molecular mechanics study of the catalytic mechanism of the Thymidylate Synthase

  Natalia Kanaan Izquierdo, Sergio Martí Forés, Vicente Moliner Ibáñez, A. Kohen. BIOCHEMISTRY. Num. 12. Vol. 46 . pp. 3704-3713. 2007. Científic.

• The stereoselective behaviour of the AZ28 antibody catalyzed oxy-cope rearrangement

  Sergio Martí Forés, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez, Estanislao Silla, Iñaki Tuñón, Juan Bertrán. JOURNAL OF PHYSICAL CHEMISTRY A . Num. 2. Vol. 110 . pp. 726-730. 2006. Científic.

• A Theoretical Analysis of Rate Constants and Kinetic Isotope Effects Corresponding to Different Reactant Valleys in Lactato Dehydrogenase

  Silvia Ferrer, Iñaki Tuñon, Sergio Martí Forés, Vicente Moliner Ibáñez, Mireia Garcia-Viloca, Angels González-Lafont, José M. lluch. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY . Num. 51. Vol. 128 . pp. 16851-16863. 2006. Científic.

• Computing Kinetic Isotope Effects for Chorismate Mutase with High Accuracy. A New DFT/MM Strategy

  Sergio Martí Forés, Vicente Moliner Ibáñez, Iñaki Tuñon, Ian H. Williams. JOURNAL OF PHYSICAL CHEMISTRY B . Num. 9. Vol. 109 . pp. 3707-3710. 2005. Científic.

• Improving the QM/MM Description of Chemical Processes: A Dual Level Strategy To Explore the Potential Energy Surface in Very Large Systems

  Sergio Martí Forés, Vicente Moliner Ibáñez, Iñaki Tuñón. JOURNAL OF CHEMICAL THEORY AND COMPUTATION. Num. 5. Vol. 1 . pp. 1008-1016. 2005. Científic.

• Towards a Rational Design of Antibody Catalysts through Computational Chemistry

  Sergio Martí Forés, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez, Estanislao Silla, Iñaki Tuñón, Juan Bertrán. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION. Num. 6. Vol. 44 . pp. 904-909. 2005. Científic.

• A Comparative Study of Claisen and Cope Rearrangements Catalysed by Chorismate Mutase. An Insight into Enzymatic Efficiency: Transition State Stabilisation or Substrate Preorganization?

  Sergio Martí Forés, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez, Estanislao Silla. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY . Num. 1. Vol. 126 . pp. 311-319. 2004. Científic.

• Vibrational analysis of the chorismate rearrangement: relaxed force constants, isotope effects, and activation entropies calculated for reaction in vacuum, water, and the active si

  Giuseppe D. Ruggiero, Sara J. Guy, Sergio Martí Forés, Vicente Moliner Ibáñez. JOURNAL OF PHYSICAL ORGANIC CHEMISTRY . Num. 6-7. Vol. 17 . pp. 592-601. 2004. Científic.

• Electrostatic effects in enzyme catalysis: a QM/MM study of the nucleophilic substitution reaction in haloalcane dehalogenase

  Alejandro Soriano, Estanislao Silla, Iñaki Tuñon, Sergio Martí Forés, Vicente Moliner Ibáñez, Juan Beltrán. THEORETICAL CHEMISTRY ACCOUNTS . Num. 4. Vol. 112 . pp. 327-334. 2004. Científic.

• Theorical insights in enzyme catalysis

  Sergio Martí Forés, María Teresa Roca Moliner, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez, Estanislao Silla, Iñaki Tñon, Juan Beltrán. CHEMICAL SOCIETY REVIEWS . Num. 2. Vol. 33 . pp. 98-107. 2004. Científic.

• Hybrid QM/MM Potential of Mean Force with Interpolated Corrections

  J.Javier Ruiz-Pernía, Estanislao Silla, Iñaki Tuñon, Sergio Martí Forés, Vicente Moliner Ibáñez. JOURNAL OF PHYSICAL CHEMISTRY B . Num. 24. Vol. 108 . pp. 8427-8433. 2004. Científic.

• Conformational Equilibrium of Chorismate. A QM/MM Theoretical Study Combining Statistical Simulations and Geometry Optimisations in gas phase and in aqueous solution

  Sergio Martí Forés, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez, Estanislao Silla, Iñaki Tuñón, Juan Bertrán. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. Num. 1-3. Vol. 632 . pp. 197-206. 2003. Científic.

• Preorganization and Reorganization as Related Factors in Enzyme Catalysis. The Chorismate Mutase Case

  Sergio Martí Forés, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez, Estanislao Silla, Iñaki Tuñon, Juan Bertrán. CHEMISTRY-A EUROPEAN JOURNAL. Num. 4. Vol. 9 . pp. 984-991. 2003. Científic.

• Theoretical Modelling of Enzyme Catalytic Power: Analysis of "cratic" and electrostatic factors in Catechol O-Methyl Transferase

  María Teresa Roca Moliner, Sergio Martí Forés, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez, Iñaki Tuñon, Juan Bertrán, Ian H. Williams. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY . Num. 25 (125. pp. 7726-7737. 2003. Científic.

• Catalytic Mechanism of Dihydrofolate Reductase Enzyme. A combined Quantum-Mechanical/Molecular-Mechanical Characterization of the N5 protonation step

  Silvia Ferrer, Estanislao Silla, Iñaki Tuñón, Sergio Martí Forés, Vicente Moliner Ibáñez. JOURNAL OF PHYSICAL CHEMISTRY B . Num. 50. Vol. 107 . pp. 14036-14041. 2003. Científic.

• QM/MM calculations of Kinetic Issotope Effects in the Chorismate Mutase Active Site

  Sergio Martí Forés, Vicente Moliner Ibáñez, Iñaki Tuñón, Ian H. Williams. ORGANIC & BIOMOLECULAR CHEMISTRY . Num. 3. Vol. 1 . pp. 483-487. 2003. Científic.

• An AM1 Theoretical Study on the Effect of Zn2+ Lewis Acid Catalysis on the Mechanism of the Cycloaddition between 3-phenyl-1-(2-pyridyl)-2-propen-1-one and Cyclopentadiene

  C.N. Alves, A.B.F. Da Silva, Sergio Martí Forés, Vicente Moliner Ibáñez, Mónica Oliva Domínguez, Juan Manuel Andrés Bort. TETRAHEDRON . Num. 13. Vol. 58 . pp. 2695-2700. 2002. Científic.

• A Hybrid Potential Reaction Path and Free Energy Study of the Chorismate Mutase Reaction

  Sergio Martí Forés, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez, E. Silla, I. Tuñón, J. Bertrán, M.J. Field. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY . Num. 8. Vol. 123 . pp. 1709-1712. 2001. Científic.

• Transition Structure Selectivity in Enzyme Catalysis. A QM/MM Study of Chorismate Mutase

  Sergio Martí Forés, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez, E. Silla, E. Tuñón, J. Bertrán. THEORETICAL CHEMISTRY ACCOUNTS . Num. 3. Vol. 105 . pp. 207-212. 2001. Científic.

• A QM/MM Study of the Conformational Equilibria in the Chorismate Mutase Active Site. The Role of the Enzymatic Deformation Energy Contribution

  Sergio Martí Forés, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez, Estanislao Silla, Iñaki Tuñón, Juan Bertrán. JOURNAL OF PHYSICAL CHEMISTRY A . Num. 47. Vol. 104 . pp. 11308-11315. 2000. Científic.

Capítols de llibre

• Hybrid Schemes Based on Quantum Mechanics/Molecular Mechanics Simulations: Goals to Success, Problems and Perspectives

  Silvia Ferrer Castillo, José Javier Ruiz Pernia, Sergio Martí Forés, Vicente Moliner Ibáñez, Iñaki Tuñón, Juan Bertran, Juan Manuel Andrés Bort. Advances in Protein Chemistry and Structural Biology. Computational Chemistry Methods in Structural Biology (Volume 85). Ed. Elsevier; Academic Press. 2011. ISBN 9780123864857. Científic.

• Computational modeling of biological systems: The Ldh Story

  Silvia Ferrer Castillo, Sergio Martí Forés, Vicente Moliner Ibáñez, Iñaki Tuñón. Kinetics and Dynamic. Dordrecht (Netherlands). Ed. Springer; Business Media B.V. 2010. ISBN 9789048130337. Científic.

• Improving catalytic antibodies by means of computational techniques

  Sergio Martí Forés, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez, Estanislao Silla, Iñaki Tuñón, Juan Bertrán. Modelling Molecular Structure and Reactivity in Biological Systems. Ed. Royal Society of Chemistry (RSC). 2006. ISBN 9780854046683. Científic.

• Hybrid QM/MM Studies on Chemical Reactivity

  Raquel Castillo Solsona, Mónica Oliva Domínguez, Sergio Martí Forés, Vicente Moliner Ibáñez, I. Tuñón, Juan Manuel Andrés Bort. Recent Research Developments in Quantum Chemistry, Vol 3. India. Ed. Transworld Research Network. 2002. ISBN 817895043X. Científic.

• Millora del procés d’aprenentatge autònom en laboratoris de pràctiques: aplicació a la IA10 de llicenciatura en químiques.

  Sergio Martí Forés. Mejora e innovación educativa en el Espacio Europeo de Educación Superior. Castellón. Ed. Universitat Jaume I. 2009. ISBN 9788480217248. Docent.

• Detecció de mancances en les capacitats de pràctiques als laboratoris de química analítica. Foment de l’aprenentatge autònom amb recursos web.

  Antoni Francesc Roig Navarro, Francisco López Benet, Joaquín Beltrán Arandes, Sergio Martí Forés. Qualitat educativa i millora docent a l'Espai Europeu d'Educació Superior. Castelló. Ed. Universitat Jaume I. 2006. ISBN 9788480216234. Docent.

Aportacions a congressos

• QM/MM theoretical studies of enzyme catalyzed reactions

  Vicente Moliner Ibáñez, Sergio Martí Forés, Raquel Castillo Solsona, Katarzyna Patrycja Swiderek, María Teresa Roca Moliner, Kemel Arafet Cruz, Manuel Delgado, Daria De Raffele, Natalia Serrano Aparicio. 6th International Iberian Biophysics Congress X Iberoamerican Congress of Biophysics (2018 IIBC). Castelló (Espanya). 22-06-2018. Científic. 2018. ISSN 2445-4311.

• Computational study of the retro-aldol de novo designed enzymes

  Sergio Martí Forés, Daria De Raffele, Vicente Moliner Ibáñez. 6th International Iberian Biophysics Congress X Iberoamerican Congress of Biophysics (2018 IIBC). Castelló (Espanya). 20-06-2018. Científic. 2018. ISSN 2445-4311.

• Alternativa “low-cost” para el uso docente de Mathematica®

  Sergio Martí Forés, Josep Hilari Planelles Fuster, José Luis Movilla Rosell. IV Jornada nacional sobre estudios universitarios y II Taller sobre innovación educativa. Castelló de la Plana (Espanya). 10-11-2017. Docent. 2017. Ed. Universitat Jaume I. VI Jornada Nacional sobre Estudios Universitarios , II Taller de Innovación Educativa. Col·lecció Innovació Educativa . ISBN 9788416546800.

Direcció de tesis

• Computational studies of the Retro-Aldol reaction catalyzed by different protein scaffolds. Towards the redesign of an improved enzyme

  Autoria: De Raffele , Daria. Institució: Universitat Jaume I (Espanya). Data lectura: 26/01/22. Direcció: Sergio Martí Forés, Vicente Moliner Ibáñez.

• Estudio teórico del mecanismo enzimático de los sustratos androstendiona y exemestano en el centro activo de la enzima

  Autoria: Viciano Gonzalo, Ignacio. Institució: Universitat Jaume I (Espanya). Data lectura: 22/07/16. Direcció: Sergio Martí Forés, Raquel Castillo Solsona.

• Estudios teóricos QM/MM aplicados a la catálisis enzimatica: metiltransferasas

  Autoria: Kanaan Izquierdo, Natalia. Institució: Universitat Jaume I (Espanya). Data lectura: 27/07/10. Direcció: Vicente Moliner Ibáñez, Sergio Martí Forés.

Altres congressos

• Mechanistic modelling of Lys745 sulfonylation in EGFR C797S reveals chemical determinants for inhibitor activity and discriminates reversible from irreversible agents

  Kemel Arafet Cruz, Laura Scalvini, Francesca Galvani, Sergio Martí Forés, Vicente Moliner Ibáñez, Marco Mor, Alessio Lodola. 1a Reunió de Química Teórica i Computacional. Barcelona (Espanya). 30-01-2023. Científic. 2023.

• New theoretical insights into the mechanism of human aromatase (CYP19A1). Exploration of its hitherto unknown second catalytic subcycle

  Ignacio Viciano Gonzalo, Raquel Castillo Solsona, Sergio Martí Forés. 10th Congress on Electronic Structure: Principles and Applications (ESPA2016). Castellón (Espanya). 28-06-2016. Científic. 2016.

• Hydrogen atom abstraction via Cytochrome P450 Aromatase: mechanistic insights from the analysis of electron localization function and catastrophe theory (Abstract)

  Ignacio Viciano Gonzalo, P. González Navarrete, Juan Manuel Andrés Bort, Sergio Martí Forés. 9th Congress on Electronic Structure: Principles and Applications. (ESPA 2014). Badajoz (Espanya). 02-07-2014. Científic. 2014.

• Making Enzymes Heavier

  I. Tuñón, R. Garcia Meseguer, José Javier Ruiz Pernia, María Teresa Roca Moliner, Sergio Martí Forés, Vicente Moliner Ibáñez. QUITEL2013. Granada (Espanya). 30-06-2013. Científic. 2013.

• Lactase Dehydrogenase - Mistery of Catalysis

  Katarzyna Patrycja Swiderek, Sergio Martí Forés, Vicente Moliner Ibáñez. Isotopes 2013. Sopot (Polònia). 16-06-2013. Científic. 2013.

• Estudio teórico QM/MM de la hidroxilación de sustratos catalizada por el Citocromo P450 Aromatasa (CYP19A1)

  Ignacio Viciano Gonzalo, Raquel Castillo Solsona, Sergio Martí Forés. XXXVIII Congress of Theoretical Chemists of Latin Expression. Natal (Brasil). 02-12-2012. Científic. 2012.

• Implementation of a solvent coordinate for QM/MM simulations of hydride transfer in Formate Dehydrogenase

  R. Garcia-Meseguer, I. Tuñón, D. Laage, J.T. Hynes, Sergio Martí Forés, José Javier Ruiz Pernia. 8th Congress on Electronic Structure: Principles and Applications. Barcelona (Espanya). 26-06-2012. Científic. 2012.

• Hibrid Schemes Based on Quantum Mechanics/Molecular Mechanics Simulations: Goals to Success, Problems and Perspectives

  Silvia Ferrer Castillo, José Javier Ruiz Pernia, Sergio Martí Forés, Vicente Moliner Ibáñez, I. Tuñón, J. Bertrán, Juan Manuel Andrés Bort. XXXVII Congreso de Químicos Teóricos de Expresión Latina (QUITEL 2011). Riviera Maya (Mèxic). 04-12-2011. Científic. 2011.

• A new collective coordinate for the study of chemical reactions in condensed media

  José Javier Ruiz Pernia, Sergio Martí Forés, Vicente Moliner Ibáñez, I. Tuñón. XXXIII Reunión Bienal de la RSEQ. Valencia (Espanya). 25-07-2011. Científic. 2011.

• Molecular simulations of promiscuous activities: the mbti case

  Silvia Ferrer Castillo, Vicente Moliner Ibáñez, Sergio Martí Forés, I. Tuñón, J. Bertrán. Wold Association of Theoretical and Computational Chemists (WATOC-2011). Santiago de Compostela. 17-07-2011. Científic. 2011.

• Beyond the dinstinguished reactión coordinate. A new collective coordinate for the study of reactions in condensed phases

  José Javier Ruiz Pernia, Sergio Martí Forés, Vicente Moliner Ibáñez, I. Tuñón. Ninth Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC-2011). Santiago de Compostela. 17-07-2011. Científic. 2011.

• DFT/MM studies of the cytochrome P450 aromatase inhibition by exemestane, in the treatment of breast cancer

  I. Viciano, Raquel Castillo Solsona, Sergio Martí Forés. Expanding the frontiers of molecular dynamics simulations in biology. Barcelona. 23-11-2010. Científic. 2010.

• DFT study of Compound I and theoretical study of Two-State Reactivity of Exemestane in the first hydroxylation step of cytochrome P450 Aromatase.

  I. Viciano, Ignacio Viciano Gonzalo, Raquel Castillo Solsona, Sergio Martí Forés. 7th Congress on Electronic Structure: Principles and Applications. Oviedo (Espanya). 29-06-2010. Científic. 2010.

• DFT/MM Studies of The Exemestane as an aromatase inhibitor in the treatment of female breast cancer.

  I. Viciano, Ignacio Viciano Gonzalo, Raquel Castillo Solsona, Sergio Martí Forés, Vicente Moliner Ibáñez. International Symposium of Theoretica Biophysics. Roscoff (França). 29-06-2010. Científic. 2010.

• Application of the EA-VTST/MT methodology to thymidylate synthase

  Natalia Kanaan Izquierdo, Maite Roca, Silvia Ferrer Castillo, Mireia García, Sergio Martí Forés, Iñaki Tuñón, Vicente Moliner Ibáñez. Gordon Research Conferences. United States. 14-02-2010. Científic. 2010.

• Theoretical QM/MM studies. Chorismate mutase activity in the salicylate synthase from Mycobacterium tuberculosis, Mbtl

  Silvia Ferrer Castillo, Sergio Martí Forés, Vicente Moliner Ibáñez, I. Tuñón, J. Bertrán. Expanding the frontiers of molecular dynamics silulations in biology. Barcelona. 23-11-2009. Científic. 2009.

• Dynamical effects on the reaction catalysed by Thymidylate Synthase

  Natalia Kanaan Izquierdo, M.Roca, Sergio Martí Forés, Vicente Moliner Ibáñez. Expanding the frontiers of molecular dynamics simulations in biology. Barcelona. 23-11-2009. Científic. 2009.

• Secondary activity in the enzyme mbti from mycobacterium tubercolsis. Theoretical QM/MM studies

  Silvia Ferrer Castillo, I Tuñón, Vicente Moliner Ibáñez, Sergio Martí Forés. Theoretical Biophysics International Symposium (Theobio 09). Roscoff. 29-06-2009. Científic. 2009.

• A theoretical Study of Thymidylate Synthase

  Natalia Kanaan Izquierdo, Silvia Ferrer Castillo, M.Garcia-Viloca, Sergio Martí Forés, Vicente Moliner Ibáñez. Theoretical Biophysics International Symposium (Theobio 09). Roscoff, the. 29-06-2009. Científic. 2009.

• Kinetic Isotope Effects in Thymidylate Synthase

  Natalia Kanaan Izquierdo, Sergio Martí Forés, Vicente Moliner Ibáñez, M. Garcia-Viloca, Silvia Ferrer Castillo. ISOTOPES 2009. Romania. 25-05-2009. Científic. 2009.

• A QM/MM study of the Thymidylate Synthase molecular mechanism

  Natalia Kanaan Izquierdo, Vicente Moliner Ibáñez, Sergio Martí Forés. WATOC 2008. Sydney, Australia. 14-09-2008. Científic. 2008.

• Kinetic isotope effects for methyl transfer by means of QM/MM and ensemble-averaging calculations

  Natalia Kanaan Izquierdo, J.J. Ruiz-Pernía, Ian H. Williams, Sergio Martí Forés, Vicente Moliner Ibáñez. ESPA 2008. Mallorca. 02-09-2008. Científic. 2008.

• Computational studies of enzymatic reactions: What can we provide?

  Sergio Martí Forés, Vicente Moliner Ibáñez, I. Tuñon. Isotopes07. Benicàssim (Spain). 27-05-2007. Científic. 2007.

• Alkaline hydrolysis of phosphoesters. A theoretical study including medium effects

  V. López, Sergio Martí Forés, Vicente Moliner Ibáñez, I. Tuñón, E. Silla, J. Bertrán. Isotopes07. Benicàssim (Spain). 27-05-2007. Científic. 2007.

• 2-Dimensional spline corrections for the proton and hydride transfers in the

  M. Rostkowski, P. Paneth, Sergio Martí Forés, Vicente Moliner Ibáñez. Isotopes07. Benicàssim (Spain). 27-05-2007. Científic. 2007.

• A QM/MM study of the rate limiting step in the Formate Dehydrogenase

  Raquel Castillo Solsona, Mónica Oliva Domínguez, Sergio Martí Forés, Vicente Moliner Ibáñez. Isotopes07. Benicàssim (Spain). 27-05-2007. Científic. 2007.

• Temperature Independent KIEs in Thymidylate Synthase

  Natalia Kanaan Izquierdo, Sergio Martí Forés, Vicente Moliner Ibáñez, A. Kohen. Isotopes07. Benicàssim (Spain). 27-05-2007. Científic. 2007.

• Estudo QM/MM de inibidores de integrase do HIV-1

  Cláudio N. Alves, Sergio Martí Forés, Raquel Castillo Solsona, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez, Iñaki Tuñón, Estanislao Silla. Chitel 2006. Côtes de Carthage (Tunísia). 01-09-2006. Científic. 2006.

• Rational design of improved biological catalysts from computational chemistry techniques

  Sergio Martí Forés, Raquel Castillo Solsona, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez, E. Silla, I. Tuñón, J. Bertrán. ESPA 2006. Electronic Structure: Principles and Applications. Santiago de Compostela (España). 18-07-2006. Científic. 2006.

• Computer Aided Rational Design of Biological Catalysts

  Sergio Martí Forés, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez, E. Silla, I. Tuñón, J. Bertrán. 2006 ISQBP President's Meeting. Estrasburgo (França). 24-06-2006. Científic. 2006.

• Thermal nuclear motion effect on electron transfer pathway in PHM. A perfect fitting for a water bridge

  Aurélien de la Lande, Oliver Parisel, Sergio Martí Forés, Vicente Moliner Ibáñez. 2006 ISQBP President's Meeting.. Estrasburgo (França). 24-06-2006. Científic. 2006.

• QM/MM Modelling of the formate ion oxydation to CO2 by formate dehydrogenase

  Mónica Oliva Domínguez, Raquel Castillo Solsona, Sergio Martí Forés, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez. 2006 ISQBP President's Meeting.. Estrasburgo (França). 24-06-2006. Científic. 2006.

• Theoretical study of lactate dehydrogenase. Estimation of rate constant using free energy perturbation and multidimensional quantum tunneling dynamics

  Silvia Ferrer, M. Garcia-Viloca, Sergio Martí Forés, I. Tuñón, Vicente Moliner Ibáñez, A.González-Lafont, J.M. Lluch. 2006 ISQBP President's Meeting. Estrasburgo (França). 24-06-2006. Científic. 2006.

• A QM/MM study of the protein-ligand interaction energy for inhibitors of HIV-1 IN

  C. N. Alves, Sergio Martí Forés, Vicente Moliner Ibáñez, Juan Manuel Andrés Bort, Raquel Castillo Solsona, I. Tuñon, E. Silla. MedChem Europe 2006. Praga (República Txeca). 21-02-2006. Científic. 2006.

• A Theoretical Approach to the Study of Chemical Reactions in Biological Catalysis

  Natalia Kanaan Izquierdo, Sergio Martí Forés, María Teresa Roca Moliner, Raquel Castillo Solsona, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez, Silvia Ferrer, Iñaki Tuñon, Estanislao Silla, Juan Bertrán, Ian H. Williams, Amnon Kohen. Isotopes in Biological and Chemical Sciences. GRC. Ventura, California, EEUU. 12-02-2006. Científic. 2006.

• A theoretical study of the reaction catalysed by the enzyme Thymidylate Synthase

  Natalia Kanaan Izquierdo, Sergio Martí Forés, Vicente Moliner Ibáñez. Theoretical Biophysics Symposium. Örebro University, Örebro (Sweden). 28-06-2005. Científic. 2005.

• A QM/MM Study of the rate limiting step in the Formate Dehydrogenase

  Mónica Oliva Domínguez, Raquel Castillo Solsona, Sergio Martí Forés, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez. Computational Chemical Dynamics. Minnesota (Estats Units). 07-10-2004. Científic. 2004.

• Theoretical Insights in Enzyme Catalysis. Towards a rational Design of Catalytic Antibodies

  Vicente Moliner Ibáñez, Sergio Martí Forés, María Teresa Roca Moliner, Raquel Castillo Solsona, Juan Manuel Andrés Bort, Silvia Ferrer, Iñaki Tuñon, Estanislao Silla, Juan Beltrán, Ian H.Williams. ESPA 2004. Electronic Structure. Principles and Applications. Valladolid. España. 15-09-2004. Científic. 2004.

• A Theoretical Approach to the Study of Enzyme Catalysis. Theory and Applications

  Vicente Moliner Ibáñez, Sergio Martí Forés, María Teresa Roca Moliner, Raquel Castillo Solsona, Juan Manuel Andrés Bort, Silvia Ferrer, Iñaki Tuñon, Estanislao Silla, Juan Beltrán, Ian H. Willians. m-Theochem. Modelling and Understanding in Theoretical Chemistry. Luca (Itàlia). 01-08-2004. Científic. 2004.

• Estudis teòrics de reaccions químiques en entorns proteics. Comparació amb resultats experimentals

  Vicente Moliner Ibáñez, Sergio Martí Forés, María Teresa Roca Moliner, N.Kanaan, Juan Manuel Andrés Bort, I.Tuñon, S.Ferrer, E.Silla, J.Beltrán, Ian H.Williams. XX Reunió de la Xarxa de Química Teórica. Barcelona. España. 12-07-2004. Científic. 2004.

• Métodos Híbridos QM/MM Aplicados al Estudio de Reacciones Químicas en Fase Condensada: Reacciones en Disolución y en Entornos Proteicos

  Vicente Moliner Ibáñez, Sergio Martí Forés, María Teresa Roca Moliner, Juan Manuel Andrés Bort, I. Tuñón, S. Ferrer, E. Silla, J. Bertrán. 29ème Congrès Internacional des Chimistes Théoriciens d'Expression Latine.. Marrakech (Marroc). 07-09-2003. Científic. 2003.

• Hybrid QM/MM Theoretical Study of the Oxy-Cope Reaction. Potential Energy Surface Exploration and Statistical Methods

  Sergio Martí Forés, Vicente Moliner Ibáñez, Juan Manuel Andrés Bort, I. Tuñón, E. Silla, J. Bertrán. Modeling Chemical Reactivity: From Gas-Phase to Solution and Enzymes.. Nancy (França). 16-07-2003. Científic. 2003.

• A Statistical QM/MM and Hybrid PES Exploration Study of the Chorismate Mutase

  Sergio Martí Forés, Vicente Moliner Ibáñez, Juan Manuel Andrés Bort, I. Tuñón, E. Silla, Joaquín Beltrán Arandes. 6th World Congress of Theoretical Oriented Chemists (WATOC). Lugano (Suiza). 04-08-2002. Científic. 2002.

• Theoretical Studies of Enzyme Reaction Mechanisms: A Combination of QM/MM Optimizations and Statistical Simulations Methods

  I. Tuñón, E. Silla, Vicente Moliner Ibáñez, Sergio Martí Forés, Juan Manuel Andrés Bort, Joaquín Beltrán Arandes, I.H. Williams, M.J. Field. 6th World Congress of Theoretical Oriented Chemists (WATOC). Lugano (Suiza). 04-08-2002. Científic. 2002.

• Hybrid QM/MM Methods for Reactions in Condesed Media: Kinetic Isotope Effects Calculations as Proof of Mechanistic Proposals

  Vicente Moliner Ibáñez, Sergio Martí Forés, Juan Manuel Andrés Bort, E. Silla, I. Tuñón, Joaquín Beltrán Arandes, I.H. Williams, M.J.Field. 6th World Congress of Theoretical Oriented Chemists (WATOC). Lugano (Suiza). 04-08-2002. Científic. 2002.

• A Hybrid QM/MM Theoretical study of the Molecular Mechanism of the Reaction Catalyzed by the Catechol O-Methyltransferase Enzyme

  María Teresa Roca Moliner, Vicente Moliner Ibáñez, Sergio Martí Forés, I.Tuñón, Juan Manuel Andrés Bort. 6th World Congress of Theoretical Oriented Chemists (WATOC). Lugano (Suiza). 04-08-2002. Científic. 2002.

• QM/MM Potential energy surface of DHF N5 Protonation in DHFR

  Silvia Ferrer Castillo, I. Tuñón, Vicente Moliner Ibáñez, Sergio Martí Forés. 6th World Congress of Theoretical Oriented Chemists (WATOC). Lugano (Suissa). 04-08-2002. Científic. 2002.

• A QM/MM Theoretical Study of Enzyme Reaction Mechanism. An Analysis of the Electrostatic and Mechanical Contributions

  Vicente Moliner Ibáñez, Sergio Martí Forés, Raquel Castillo Solsona, Mónica Oliva Domínguez, Juan Manuel Andrés Bort, I. Tuñón, E. Silla, J. Bertrán, M.J. Field, P. Sherwood, I.H. Williams. Electronic Structure: Prediction and Applications. Donostia. 04-10-2000. Científic. 2000.

• Estudios Teóricos de Reacciones Enzimáticas mediante Técnicas Híbridas QM/MM

  Vicente Moliner Ibáñez, Sergio Martí Forés, Raquel Castillo Solsona, Mónica Oliva Domínguez, Juan Manuel Andrés Bort, I. Tuñón, E. Silla, J. Bertran, J. Field, I.H. Williams. XXVI Congresso dos Químicos Teóricos de Expressao Latina. Caxambu (Brasil). 03-09-2000. Científic. 2000.

• Theoretical Study of Enzyme Reaction Mechanisms by a Hybrid QM/MM Method.

  Vicente Moliner Ibáñez, Vicente Sixto Safont Villarreal, Raquel Castillo Solsona, Sergio Martí Forés, Mónica Oliva Domínguez, Juan Manuel Andrés Bort, A. J. Turner, I.A. Williams. 5th World Congress of Theoretically Oriented Chemists WATOC99. Londres. 01-08-1999. Científic. 1999.

• Estructura i Reactivitat Química. Efectes del Medi: Dissolvent i Enzims

  Juan Manuel Andrés Bort, Armando Beltrán Flors, Rosa María Llusar Barelles, Vicente Sixto Safont Villarreal, Vicente Moliner Ibáñez, Joaquín Jose Queralt Gimeno, Mónica Oliva Domínguez, Raquel Castillo Solsona, Sergio Martí Forés, Mònica Calatayud Antonino. XV Reunió del Grup de Química Teòrica de Catalunya. Bellaterra (Espanya). 14-06-1999. Científic. 1999.

• Theoretical modelling of reaction mechanisms by a hybrid QM/MM method

  Vicente Moliner Ibáñez, Vicente Sixto Safont Villarreal, Raquel Castillo Solsona, Sergio Martí Forés, Mónica Oliva Domínguez, Juan Manuel Andrés Bort. Molecular Structure and Dynamics in Biology. Elba (Itàlia). 08-09-1998. Científic. 1998.

• Theoretical QM/MM study of enzyme reaction mechanisms

  Vicente Moliner Ibáñez, Raquel Castillo Solsona, Sergio Martí Forés, Juan Manuel Andrés Bort. 14 th International Conference on Physical Organic Chemistry. 4th Latin American Conference on Physical Organic Chemistry. Florianópolis, Santa Catarina. Brazil. 16-08-1998. Científic. 1998.

• QM/MM Transition Structure Characterization for Enzyme Molecular Mechanisms

  Vicente Moliner Ibáñez, Raquel Castillo Solsona, Sergio Martí Forés, Mónica Oliva Domínguez, Vicente Sixto Safont Villarreal, Juan Manuel Andrés Bort, I. Tuñón, E. Silla, I.H. Williams, A.J. Turner, O. Tapia. European Conference: Computational Chemistry and the Living World. From Sequence to Function. Chambery. 20-04-1998. Científic. 1998.

• A Hybrid QM/MM Theoretical Study of the Favorskii Rearrangement

  Raquel Castillo Solsona, Sergio Martí Forés, Mónica Oliva Domínguez, Vicente Moliner Ibáñez, Juan Manuel Andrés Bort. Third European Workshop on Quantum Systems in Chemistry and Physics. Granada. 19-04-1998. Científic. 1998.

• Puesta en marcha de plan de actuación en respuesta a prescripciones eur- ace® para la formación y evaluación de competencias transversales en las ingenierías del ámbito industrial de la Universitat Jaume I

  Jose Carlos Alfonso Gil, Pedro Balaguer Herrero, Vicente Beltrán Porcar, María Dolores Bovea Edo, Cristina Chiralt Monleon, Francisco José Colomer Mendoza, Ana Gosalbo Nebot, Leonor Hernández López, Carmen Ibáñez Usach, José Luis Iserte Vilar, José Enrique Juliá Bolívar, Rodrigo Llopis Doménech, Sergio Martí Forés, Luis Martínez León, María de los Dolores Martínez Rodrigo, María José Orts Tarí, Ana María Piquer Vicent, Gabriel Recatalá Ballester, Julio Ariel Romero Pérez, Daniel Sánchez García-Vacas, Francisco Tomas Sánchez Marín, Enrique Javier Sánchez Vilches, Rosa Mondragón Cazorla. VI Jornada Nacional sobre Estudios Universitarios, II Taller de Innovación Educativa. Castelló de la Plana (Espanya). 09-11-2017. Docent. 2017.

Comités de congresos

• 1st International Conferenceon Nanofluids (ICNf2019) 2nd European Symposium on Nanofluids (ESNf2019). Castelló (Espanya). 26-06-2019. Comité organitzador. Científic.

• 10th Congress on Electronic Structure: Principles and Applications (ESPA2016). Castellón (Espanya). 28-06-2016. Comité organitzador. Científic.

• Isotopes07. Benicàssim (Spain). 27-05-2007. Comité organitzador. Científic.

Comité revistes científiques

• INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES. 2020, 2019, 2018. Comité editorial-Consell redacció. ISSN 1422-0067.