UJI

Informació personal

ROCA MOLINER, MARÍA TERESA
  • Personal investigador postdoctoral (Programa Ramón y Cajal)
  • Membre del grup d'investigació Bioquímica Computacional
  • TC1202DD - (964 728069)
  • mroca@uji.es
  • ORCID: 0000-0003-0937-4722

  • Horari Actual


    Horari de tutories de María Teresa Roca Moliner


    Primer semestre


    Dia Hora Inicial Hora Final Data Inicial Data Final
    Dilluns 12:00 14:00 09-09-2020 22-01-2021
    Dijous 12:00 14:00 09-09-2020 22-01-2021

    El professor/a té tutories virtuals en el primer semestre


    Segon semestre


    Dia Hora Inicial Hora Final Data Inicial Data Final
    Dilluns 12:00 14:00 23-01-2021 31-07-2021
    Dijous 12:00 14:00 23-01-2021 31-07-2021

    El professor/a té tutories virtuals en el segon semestre


    Horari de docència de María Teresa Roca Moliner


    Primer semestre


    Assignatura Dia Hora Inicial Hora Final Data Inicial Data Final
    QU0923 - LA4 Dijous 15:00 19:00 22-10-2020 10-12-2020

    Segon semestre


    Assignatura Dia Hora Inicial Hora Final Data Inicial Data Final
    QU0918 - PR2 Divendres 09:30 11:00 05-02-2021 28-05-2021
    QU0918 - TE2 Dimarts 09:30 11:00 09-02-2021 25-05-2021
    QU0918 - TU2 Divendres 09:30 11:00 19-02-2021 21-05-2021
    QU0928 - LA4 Dilluns 15:02 17:00 12-04-2021 12-04-2021
    QU0928 - LA4 Dilluns 15:01 18:00 08-02-2021 15-03-2021
    QU0928 - LA4 Dilluns 15:00 18:00 26-04-2021 17-05-2021

    Assignatures amb docència


    Assignatures Titulació
    QU0918 - Química Física II Grau en Química
    QU0923 - Química Física III Grau en Química
    QU0928 - Química Física IV Grau en Química
    QU0943 - Trabajo de Final de Grado Grado en Química
    SJB102 - Anivellació en Química Màster Universitari en Química Teòrica i Modelització Computacional (Pla de 2014)

    Publicacions


    Publicacions periòdiques amb comitè de selecció


    Ponències a congressos


    • 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.

    • 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.

    • 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.

    • 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.

    • 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.

    • 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.

    • 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.

    • 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.

    • 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.

    • Enzyme Evolution: Enzyme promiscuity in enolase superfamily
    • M. Sánchez-Tarín, María Teresa Roca Moliner, I. Tuñón. ESPA2012. Barcelona (Espanya). 26-06-2012. 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.

    • 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.

    • 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.

    • 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.

    • 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.

    Direcció de tesis en altres institucions acadèmiques


    • Estudio computacional de ADN-Metiltransferasas. Análisis del mecanismo epigenético de metilacion del ADN
    • Iñaki Tuñón García de Vicuña, María Teresa Roca Moliner. Universitat de València - Doctorado en Química Teórica y Modelización Computacional. Aranda Moratalla, Juan. Num. Excel.lent cum Laude. 17-06-2015.

    Comités de congresos


    • Juan Manuel Andrés Bort, Armando Beltrán Flors, Vicente Moliner Ibáñez, Vicente Sixto Safont Villarreal, Raquel Castillo Solsona, Silvia Ferrer Castillo, Lourdes Gracia Edo, Rosa María Llusar Barelles, Sergio Martí Forés, Mónica Oliva Domínguez, José Javier Ruiz Pernia, María Teresa Roca Moliner. 10th Congress on Electronic Structure: Principles and Applications (ESPA2016). Castellón (Espanya). 28-06-2016. Científic.

    Referee de publicacions periòdiques


    • María Teresa Roca Moliner. 2020 PHYSICAL CHEMISTRY CHEMICAL PHYSICS.

    • María Teresa Roca Moliner. 2020 Computational and Structural Biotechnology Journal.

    • María Teresa Roca Moliner. 2020 NEW JOURNAL OF CHEMISTRY.

    • María Teresa Roca Moliner. 2020 COMPUTATIONAL AND THEORETICAL CHEMISTRY.

    • María Teresa Roca Moliner. 2018 COMPUTATIONAL BIOLOGY AND CHEMISTRY.

    • María Teresa Roca Moliner. 2018 CATALYSIS SCIENCE & TECHNOLOGY.

    • María Teresa Roca Moliner. 2017 COMPUTATIONAL BIOLOGY AND CHEMISTRY.

    • María Teresa Roca Moliner. 2017 ACS CATALYSIS.

    • María Teresa Roca Moliner. 2016 Epigenomics.

    • María Teresa Roca Moliner. 2016 PLOS ONE.

    • María Teresa Roca Moliner. 2015 JOURNAL OF MOLECULAR MODELING.

    • María Teresa Roca Moliner. 2014 JOURNAL OF MOLECULAR GRAPHICS & MODELLING.

    • María Teresa Roca Moliner. 2013 ORGANIC & BIOMOLECULAR CHEMISTRY.