Publicacions en revistes

• Molecular Basis of RNA-Driven ATP Hydrolysis in DExH-Box Helicases

  Santiago Movilla Nuñez, María Teresa Roca Moliner, Vicente Moliner Ibáñez, Alessandra Magistrato. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY . Num. 12. Vol. 145. pp. 6691-6701. 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.

• 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.

• Selective oxidation of alkyl and aryl glyceryl monoethers catalysed by an engineered and immobilised glycerol dehydrogenase

  Susana Velasco Lozano, María Teresa Roca Moliner, Alejandro Leal Duaso, José A. Mayoral, Elisabeo Pires, Vicente Moliner Ibáñez, Fernando López Gallego. CHEMICAL SCIENCE. Num. 44. Vol. 11. pp. 12009-12020. 2020. Científic.

• Transition-State Vibrational Analysis and Isotope Effects for COMTCatalyzed Methyl Transfer

  María Teresa Roca Moliner, Ian H. Williams. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY . Num. 36. Vol. 142. pp. 15548-15559. 2020. Científic.

• Critical evaluation of anharmonicity and configurational averaging in QM/MM modelling of equilibrium isotope effects

  María Teresa Roca Moliner, Catherine M. Upfold, Ian H. Williams. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. Num. 28. Vol. 22. pp. 16267-16276. 2020. Científic.

• Elucidating the Catalytic Reaction Mechanism of Orotate Phosphoribosyltransferase by Means of X‐ray Crystallography and Computational Simulations

  María Teresa Roca Moliner, Sergio Navas Yuste, Kirill Zinovjev, Miguel López Estepa, Sara Gómez, Francisco J. Fernández, M. Cristina Vega, Iñaki Tuñón. ACS CATALYSIS. Num. 3. Vol. 10. pp. 1871-1885. 2020. Científic.

• Temperature dependence of dynamic, tunnelling and kinetic isotope effects in formate dehydrogenase

  María Teresa Roca Moliner, José Javier Ruiz Pernia, Raquel Castillo Solsona, Mónica Oliva Domínguez, Vicente Moliner Ibáñez. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. Num. 40. Vol. 20. pp. 25722-25737. 2018. Científic.

• Origin of Enzymatic Kinetic Isotope Effects in Human Purine Nucleoside Phosphorylase

  María Teresa Roca Moliner, Vicente Moliner Ibáñez, I. Tuñón. ACS CATALYSIS. Num. 2. Vol. 8. pp. 815-827. 2018. Científic.

• Unraveling the Reaction Mechanism of Enzymatic C5-Cytosine Methylation of DNA. A Combined Molecular Dynamics and QM/MM Study of Wild Type and Gln119 Variant

  J. Aranda, K. Zinovjev, Katarzyna Patrycja Swiderek, María Teresa Roca Moliner, I. Tuñón. ACS CATALYSIS. Num. 5. Vol. 6 . pp. 3262-3276. 2016. Científic.

• Enzyme Promiscuity in Enolase Superfamily. Theoretical Study of o-SuccinyIbenzoate Synthase Using QM/MM Methods

  M. Sánchez-Tarín, Katarzyna Patrycja Swiderek, María Teresa Roca Moliner, I. Tuñón. JOURNAL OF PHYSICAL CHEMISTRY B . Num. 5. Vol. 119 . pp. 1899-1911. 2015. Científic.

• Linking Electrostatic Effects and Protein Motions in Enzymatic Catalysis. A Theoretical Analysis of Catechol O-Methyltransferase

  R. Garcia Meseguer, K. Zinovjev, María Teresa Roca Moliner, José Javier Ruiz Pernia, I. Tuñon. JOURNAL OF PHYSICAL CHEMISTRY B . Num. 3. Vol. 119 . pp. 873-882. 2015. Científic.

• Dynamics and Reactivity in Thermus aquaticus N6-Adenine Methyltransferase

  J. Aranda, K. Zinovjev, María Teresa Roca Moliner, I. Tuñón. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY . Num. 46. Vol. 136 . pp. 16227-16239. 2014. Científic.

• The Catalytic Mechanism of Carboxylesterases: A Computational Study

  J. Aranda, N.M.F.S.A. Cerqueira, P.A. Fernandes, María Teresa Roca Moliner, I. Tuñon, M.J. Ramos. BIOCHEMISTRY. Num. 36. Vol. 53 . pp. 5820-5829. 2014. Científic.

• Unraveling the role of protein dynamics in dihydrofolate reductase catalysis

  Louis Y.P.Luk, José Javier Ruiz Pernia, Williams M. Dawson, E. Joel Loveridge, María Teresa Roca Moliner, David R. Glowacki, Jeremy N.. Harvey, Adrian J. Mulholland, Iñaki Tuñón, Vicente Moliner Ibáñez, Dudolf K. Allemann. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA. Num. 41. Vol. 110 . pp. 16344-16349. 2013. Científic.

• Modeling methods for studying post-translational and transcriptional modifying enzymes

  María Teresa Roca Moliner, Juan Aranda, Vicente Moliner Ibáñez, Iñaki Tuñón. CURRENT OPINION IN CHEMICAL BIOLOGY. Num. 5-6. Vol. 16 . pp. 1-7. 2012. Científic.

• Substrate promiscuity in DNA methyltransferase M.PvuII. A mechanistic insight

  J. Aranda, María Teresa Roca Moliner, I. Tuñón. ORGANIC & BIOMOLECULAR CHEMISTRY . Num. 28. Vol. 10 . pp. 5395-5400. 2012. Científic.

• Reversibility and Diffusion in Mandelythiamin Decarboxylation. Searching Dynamical Effects in Decarboxylation Reactions

  María Teresa Roca Moliner, J.L. Pascual-Ahuir, I. Tuñón. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY . Num. 25. Vol. 134 . pp. 10509-10514. 2012. Científic.

• Promiscuity in Alkaline Phosphatase Superfamily. Unraveling Evolution through Molecular Simulations

  V. López, María Teresa Roca Moliner, J. Bertrán, Vicente Moliner Ibáñez, I. Tuñón. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY . Num. 31. Vol. 133 . pp. 12050-12062. 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.

• 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.

• 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.

• Multiscale simulations os protein landscapes:Using coarse-grained models as reference potentials to full explicit models

  B.M. Messer, María Teresa Roca Moliner, Z.T. Chu, S. Vicatos, A.V. Kilshtain, A. Warshel. PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS . Num. 5. Vol. 78 . pp. 1212-1227. 2010. Científic.

• Theoretical Study of the Catalytic Mechanism of DNA-(N4-Cytosine)-Methyltransferase from the Bacterium Proteus vulgaris

  J. Aranda, María Teresa Roca Moliner, V. López Canut, I Tuñón. JOURNAL OF PHYSICAL CHEMISTRY B . Num. 25. Vol. 114 . pp. 8467-8473. 2010. Científic.

• Theoretical Study of Phosphodiesters Hydrolysis in Nucleotide Pyrophosphatase/Phosphodiesterase. Environmental effects on the reaction mechanism

  Violeta López, María Teresa Roca Moliner, Juan Bertran, Vicente Moliner Ibáñez, Iñaki Tuñón. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY . Num. 20. Vol. 132 . pp. 6955-5963. 2010. Científic.

• Do Dynamic Effects Play a Significant Role in Enzymatic Catalisis? A Theoretical Analysis of Formate Dehydrogenase

  María Teresa Roca Moliner, Mónica Oliva Domínguez, Raquel Castillo Solsona, Vicente Moliner Ibáñez, Iñaki Tuñón. CHEMISTRY-A EUROPEAN JOURNAL. Num. 37. Vol. 16 . pp. 11399-11411. 2010. Científic.

• Effective approach for calculations of absolute stability of proteins using focused dielectric constants

  S. Vicatos, María Teresa Roca Moliner, A. Warshel. PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS . Num. 3. Vol. 77 . pp. 670-684. 2009. Científic.

• Toward Accurate Screening in Computer-Aided Enzyme Design

  María Teresa Roca Moliner, A. Vardi-Kilshtain, A. Warshel. BIOCHEMISTRY. Num. 14. Vol. 48 . pp. 3046-3056. 2009. Científic.

• The empirical valence bond as an effective strategy for computer-aided enzyme design

  A. Vardi-Kilshtain, María Teresa Roca Moliner, A. Warshel. BIOTECHNOLOGY JOURNAL. Num. 4. Vol. 4 . pp. 495-500. 2009. Científic.

• Dynamic effects on reaction rates in a Michael Addition catalyzed by Chalcone Isomerase. Beyond the frozen environment approach

  J. J. Ruiz-Pernía, José Javier Ruiz Pernia, Iñaki Tuñon, Vicente Moliner Ibáñez, J.T. Hynes, Maite Roca, María Teresa Roca Moliner. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY . Num. 23. Vol. 130 . pp. 7477-7488. 2008. Científic.

• Using grote-hynes theory to quantify dynamical effects on the reaction rate of enzymatic processes. The case of methyltransferases

  Raquel Castillo Solsona, María Teresa Roca Moliner, Alejandro Soriano, Vicente Moliner Ibáñez, Iñaki Tuñón. JOURNAL OF PHYSICAL CHEMISTRY B . Num. 2. Vol. 112 . pp. 529-534. 2008. Científic.

• On the relationship between folding and chemical landscapes in enzyme catalysis

  María Teresa Roca Moliner, B. Messer, H. Donald, A. Warshel. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA. Num. 37. Vol. 105 . pp. 13877-13882. 2008. Científic.

• Coupling of the guanosine glycosidic bond conformation and the ribonucleotide cleavage reaction: implications for barnase catalysis

  María Teresa Roca Moliner, Leonardo De Maria, Shoshana J. Wodak, Vicente Moliner Ibáñez, Iñaki Tuñón, Jesús Giraldo. PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS . Num. 2. Vol. 70 . pp. 415-428. 2008. Científic.

• On the Relationship between Thermal Stability and Catalytic Power of Enzymes

  María Teresa Roca Moliner, H. Liu, B. Messer, A. Warshel. BIOCHEMISTRY. Num. 51. Vol. 46 . pp. 15076-15088. 2007. Científic.

• Electrostatic contributions to protein stability and folding energy

  María Teresa Roca Moliner, B. Messer, A. Warshel. FEBS LETTERS . Num. 10. Vol. 581 . pp. 2065-2071. 2007. Científic.

• Activation free energy of Catechol O-Methyl transferase. Corrections to the potential of mean force

  María Teresa Roca Moliner, Vicente Moliner Ibáñez, J.Javier Ruiz-Pernía, Estanislao Silla, Iñaki Tuñón. JOURNAL OF PHYSICAL CHEMISTRY A . Num. 2. Vol. 110 . pp. 503-509. 2006. Científic.

• Coupling between Protein and reaction Dynamics in Enzyme Processes. Application of Grote-Hynes Theory to Catechol O-Methyltransferase

  María Teresa Roca Moliner, Vicente Moliner Ibáñez, Iñaki Tuñón, James T. Hynes. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY . Num. 18. Vol. 128 . pp. 6186-6193. 2006. Científic.

• On the nature of the Transition State in the Catechol O-Methyltransferase. A complementary Study Based on Molecular Dynamics and Potential Energy Surface Explorations

  María Teresa Roca Moliner, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez, Iñaki Tuñon, Juan Bertrán. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY . Num. 30. Vol. 127 . pp. 10648-10655. 2005. Científic.

• QM/MM determination of Kinetic Isotope Effects for COMT-catalyzed methyl transfer does not support compression hypothesis

  Giuseppe D. Ruggiero, H. Williams, María Teresa Roca Moliner, Vicente Moliner Ibáñez, Iñaki Tuñon. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY . Num. 28. Vol. 126 . pp. 8634-8635. 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.

• 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.

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.

Direcció de tesis

• Computational Study on the Reactivity and Inhibition of Arginine Gingipain B, a Potential Target for the Treatment of Alzheimer's Disease

  Autoria: Movilla Nuñez, Santiago. Institució: Universitat Jaume I (Espanya). Data lectura: 27/01/23. Direcció: Vicente Moliner Ibáñez, María Teresa Roca Moliner.

• Estudio computacional de ADN-Metiltransferasas. Análisis del mecanismo epigenético de metilacion del ADN

  Autoria: Aranda Moratalla, Juan. Institució: Universitat de València - Doctorado en Química Teórica y Modelización Computacional (Espanya). Data lectura: 17-06-2015. Direcció: Tuñón García de Vicuña, Iñaki; Roca Moliner, María Teresa.

Altres congressos

• Studying the Reaction Mechanism of Orotate Phosphoribosyltransferase by means of X-ray Crystallography and Computational Simulations

  María Teresa Roca Moliner. V GEQB ChemBio. Granada (Espanya). 19-02-2020. Científic. 2020.

• Theoretical Study of the Reaction Mechanism of Enzymatic C5-Cytosine Methylation of DNA

  María Teresa Roca Moliner. 3rd Workshop -DNA Damage And Repair. Valencia 2019. Valencia (Espanya). 25-09-2019. Científic. 2019.

• Elucidating Catalytic Reaction Mechanisms by means of the Adaptive String Method

  Kirill Zinovjev, Iñaki Tuñón, Francisco F. Fernández, M. Cristina Vega, María Teresa Roca Moliner. XXXVII Reunión Bienal de la Real Sociedad Española de Química (RSEQ). Donostia- San Sebastian (Espanya). 26-05-2019. Científic. 2019.

• Enzymatic Kinetic Isotope Effects in Human Purine Nucleoside Phosphorylase

  María Teresa Roca Moliner, Vicente Moliner Ibáñez, Iñaki Tuñón. 11th Congress on Electronic Structure: Principles and Applications (ESPA2018). Toledo (Espanya). 17-07-2018. Científic. 2018.

• Dynamic effects in Human Purine Nucleoside Phosphorylase Catalysis

  María Teresa Roca Moliner, Vicente Moliner Ibáñez, Ignacio Tuñon. 8th International Theoretical Biophysics Symposium (TheoBio 2017). Donostia (Espanya). 26-06-2017. Científic. 2017.

• Study of the reaction mechanism of C5-cytosine methyltransferase

  María Teresa Roca Moliner, J. Aranda, I. Tuñon. ESPA2016. Castelló (Espanya). 28-06-2016. Científic. 2016.

• Protein Motions in Human Purine Nucleoside Phosphorylase Catalysis

  María Teresa Roca Moliner, Vicente Moliner Ibáñez, Iñaki Tuñón. III Biennial Meeting of the Chemical Biology Group/ XII Carbohydrate Symposium. Madrid (Espanya). 14-03-2016. Científic. 2016.

• Unraveling the Reaction Mechanism of Enzymatic Methylation of DNA

  María Teresa Roca Moliner. Warshel Symposium: Multiscale Modeling of Complex Molecules & Life Processes. California (Estats Units de l'Amèrica del Nord). 19-11-2015. Científic. 2015.

• Role of Protein Structure, Flexibility and Dynamics in Enzymatic Catalysis. The Electrostatic Potential as an Environmental Coordinate

  R. García Meseguer, K. Zinovjev, José Javier Ruiz Pernia, María Teresa Roca Moliner, I. Tuñón. TEOBIO2015. Cagliari (Itàlia). 08-06-2015. Científic. 2015.

• On the Role of Dynamic Motions in Human Purine Nucleoside Phosphorylase Catalysis

  María Teresa Roca Moliner, Vicente Moliner Ibáñez, I. Tuñón. THEOBIO2015. Cagliari (Itàlia). 08-06-2015. Científic. 2015.

• Molecular Dynamics and QM/MM Free energy profiles of wild type and mutant of Adenine Methyltransferase M. Taql

  J. Aranda, K. Zinovjev, María Teresa Roca Moliner, I. Tuñón. ESPA2014. Badajoz (Espanya). 02-07-2014. Científic. 2014.

• Are dynamic motions coupled to enzyme catalysis? (Abstract)

  María Teresa Roca Moliner, Vicente Moliner Ibáñez, I. Tuñon. 9th Congress on Electronic Structure: Principles and Applications. (ESPA 2014). Badajoz (Espanya). 02-07-2014. Científic. 2014.

• Unravelled DNA-cytosine methylation reaction mechanism: QM/MM free energy profiles and molecular dynamics study

  J. Aranda Moratalla, K. Zinovjevs, María Teresa Roca Moliner, I Tuñón. Enzyme echanisms by Biological Systems. Manchester (Regne Unit). 01-06-2014. Científic. 2014.

• Interpretation of methyltransferase kinetic isotope effects

  María Teresa Roca Moliner, P. Wilson, M. Sato, Vicente Moliner Ibáñez, I Tuñón, I Williams. Enzyme echanisms by Biological Systems. Manchester (Regne Unit). 01-06-2014. Científic. 2014.

• Studyng the role of protein environment in enzymatic catalysis

  K. Zinovjev, José Javier Ruiz Pernia, María Teresa Roca Moliner, I Tuñón. CECAM. Lausanne (Suïssa). 28-05-2014. Científic. 2014.

• Molecular Dynamics and QM/MM Free Energy Profiles for Adenine-N6 Methylation by M.Taql

  J. Aranda, K. Zinovjev, María Teresa Roca Moliner, I Tuñón, F.J. Luque. BioMed Conference Frontiers in dynamics simulations of biological molecules. Institute for Research Biomedicine (Espanya). 04-11-2013. Científic. 2013.

• Reaction mechanism and molecular dynamics analysis of M. Hhai C5-Cytosine-methyltransferase

  J. Aranda, K. Zinovjev, Katarzyna Patrycja Swiderek, María Teresa Roca Moliner, I. Tuñón. 9th European Conference on Computational Chemistry EuCo-CC9. Sopron (Hongria). 01-09-2013. Científic. 2013.

• Molecular dynamics and QM/MM free energy profiles of cytosine C5-methyltransferase M. Hhai

  J Aranda, K. Zinovjev, Katarzyna Patrycja Swiderek, María Teresa Roca Moliner, I. Tuñón. 38th Federation of European Biochemical Societies Congress 2013 FEBS. St Petersburg (Rússia). 06-07-2013. Científic. 2013.

• 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.

• Computational studies of the role of protein motions in enzyme catalysis. Enzymatic isotopic effects in wt and N23PP/S148A DHFRs

  Vicente Moliner Ibáñez, José Javier Ruiz Pernia, María Teresa Roca Moliner, I. Tuñón, L.Y. P. Luk, W.M. Dawson, E.J. Loveridge, D.R. Glowacki, J.N. Harvey, A.J. Mulholland, R.K. Allemann. ISOTOPES2013. Sopot (Polònia). 16-06-2013. Científic. 2013.

• Kinetic isotope effects for wild-type and mutant methyltransferases: a computational critique of active-site compaction

  María Teresa Roca Moliner, M. Sato, Vicente Moliner Ibáñez, I. Tuñón, I. Williams. IUPAC International Conference on Physical Organic Chemistry. Durham (Regne Unit). 09-09-2012. Científic. 2012.

• Dynamical Effects in Enzymatic Catalysis. Do We Need New Theories to Understand Enzymatic Reactions?

  I. Tuñón, María Teresa Roca Moliner, José Javier Ruiz Pernia, Vicente Moliner Ibáñez. XIII Rencontre des Chimistes Théoriciens Francophones. Marseille (França). 01-07-2012. Científic. 2012.

• Molecular Mechanism and Long Molecular Dynamic Simulation of TaqI N6 Adenine-Methyltransferase

  J. Aranda, María Teresa Roca Moliner, I. Tuñón. ESPA2012. Barcelona (Espanya). 26-06-2012. Científic. 2012.

• Enzyme Evolution: Enzyme promiscuity in enolase superfamily

  M. Sánchez-Tarín, María Teresa Roca Moliner, I. Tuñón. ESPA2012. Barcelona (Espanya). 26-06-2012. Científic. 2012.

• Reversibility and diffusion in mandelythiamin decarboxylation in aqueous solution. QM/MM molecular dynamics simulations

  María Teresa Roca Moliner, J.L. Pascual, I. Tuñón. Isotopes in Biological & Chemical Sciences. Gordon Research Conference. Galveston, TX (Estats Units de l'Amèrica del Nord). 05-02-2012. Científic. 2012.

• Promiscuity in Alkaline Phosphatase Superfamily. What Can Computational Chemistry Tell Us About Evolution?

  López Canut, María Teresa Roca Moliner, Tuñón; i:, J. Bertrán, Vicente Moliner Ibáñez. XXXIII Reunión Bienal de la RSEQ. Valencia (Espanya). 25-07-2011. Científic. 2011.

• QM/MM study of adenosine deaminase reaction mechanism

  K. Kinovjev, J. Aranda, María Teresa Roca Moliner, I. Tuñón. Ninth Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC-2011). Santiago Compostela (Espanya). 17-07-2011. Científic. 2011.

• Theoretical Study of the reaction mechanism of adenine N6-methyltransferase M. TAQ I

  J. Aranda, M. Sánchez, María Teresa Roca Moliner, I. Tuñón. Ninth Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC-2011). Santiago Compostela (Espanya). 17-07-2011. Científic. 2011.

• Unraveling evolution through molecular simulations. Catalysis in the alkaline phosphatase superfamily

  I. Tuñón, V. López Canut, María Teresa Roca Moliner, J. Bertrán, Vicente Moliner Ibáñez. Ninth Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC-2011). Santiago Compostela (Espanya). 17-07-2011. Científic. 2011.

• In search of dynamical recrossings to study the reversibility of a decarboxylation reaction

  María Teresa Roca Moliner, Vicente Moliner Ibáñez, I Tuñón. Ninth Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC-2011). Santiago Compostela (Espanya). 17-07-2011. Científic. 2011.

• Transition structures and reactions mechanisms of phosphodiester alkaline hydrolysis: Implications for the evolution of the AP

  V. López Canut, María Teresa Roca Moliner, O. Tuñón, J. Bertrán, Vicente Moliner Ibáñez. ISOTOPES 2011. France (França). 20-06-2011. Científic. 2011.

• Dynamic Effects in a hydride transfer reaction catalyzed by Formate Dehydrogenase

  María Teresa Roca Moliner, Mónica Oliva Domínguez, Raquel Castillo Solsona, Vicente Moliner Ibáñez, Iñaki Tuñón. Theoretical Chemistry: Modeling Reactivity From Gas Phase To Biomolecules and Solids. Barcelona. 29-06-2009. Científic. 2009.

• 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.

• Application of Grote-Hynes Theory to the reaction catalyzed by the enzyme Catechol O-Methyltransferase

  María Teresa Roca Moliner, Vicente Moliner Ibáñez, Iñaki Tuñon. Theoretical Biophysics Symposium. Örebro University, Örebro (Sweden). 28-06-2005. Científic. 2005.

• Dynamic and non-equilibrium effects in the reaction catalysed by Catechol O-Methyltransferase

  María Teresa Roca Moliner. Chemical Reactivity of Large Systems. Daresbury Laboratory, Warrington (UK). 05-03-2005. Científic. 2005.

• 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.

• 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.

Comités de congresos

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