Publicacions en revistes

• The role of streptavidin and its variants in catalysis by biotinylated secondary amines

  Alexander Nodling, Nicolo Santi, Raquel Castillo Solsona, Magdalena Lipka-Lloyd, Louis C. Morrill, Katarzyna Patrycja Swiderek, Vicente Moliner Ibáñez, Louis Y. P. Luk. ORGANIC & BIOMOLECULAR CHEMISTRY . Num. 47. Vol. 19. pp. 10424-10431. 2021. 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.

• Reactivity and Selectivity of Iminium Organocatalysis Improved by a Protein Host

  Alexander R. Nödling, Katarzyna Patrycja Swiderek, Raquel Castillo Solsona, Jonathan W. Hall, Antonio Angelastro, Louis C. Morrill, Yi Jin, Yu-Hsuan Tsai, Vicente Moliner Ibáñez, Louis Y.P. Luk. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION. Num. 38. Vol. 57. pp. 12478-12482. 2018. Científic.

• Computational Study of the Phosphoryl Donor Activity of Dihydroxyacetone Kinase from ATP to Inorganic Polyphosphate

  Isabel Bordes Pastor, Eduardo Garcia Junceda, Isabel Sánchez Moreno, Raquel Castillo Solsona, Vicente Moliner Ibáñez. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY . Num. 9. Vol. 118. pp. 1-15. 2018. Científic.

• Theoretical Study of the Phosphoryl Transfer Reaction from ATP to Dha Catalyzed by DhaK from Escherichia coli

  Isabel Bordes Pastor, Raquel Castillo Solsona, Vicente Moliner Ibáñez. JOURNAL OF PHYSICAL CHEMISTRY B . Num. 38. Vol. 121. pp. 8878-8892. 2017. 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.

• A Computational Study of the Phosphoryl Transfer Reaction between ATP and Dha in Aqueous Solution

  Isabel Bordes Pastor, José Javier Ruiz Pernia, Raquel Castillo Solsona, Vicente Moliner Ibáñez. ORGANIC & BIOMOLECULAR CHEMISTRY . Num. 40. Vol. 13 . pp. 10179-10190. 2015. Científic.

• Tuning the Phosphoryl Donor Specificity of Dihydroxyacetone Kinase from ATP to Inorganic Polyphosphate. An Insight from Computational Studies

  I. Sánchez Moreno, Isabel Bordes Pastor, Raquel Castillo Solsona, José Javier Ruiz Pernia, Vicente Moliner Ibáñez, E. García Junceda. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES. Num. 11. Vol. 16 . pp. 27835-27849. 2015. Científic.

• Hydrolysis of phosphotriesters: A theoretical analysis of the enzymatic and solution mechanisms

  Violeta López, José Javier Ruiz Pernia, Raquel Castillo Solsona, Vicente Moliner Ibáñez, Iñaki Tuñón. CHEMISTRY-A EUROPEAN JOURNAL. Num. 31. Vol. 18 . pp. 9612-9621. 2012. Científic.

• A DFT Study of the Reactivity Indexes of Ionic (4 + 2+) Diels-Alder Cycloaddition to Nitrilium and Immonium Ions

  Raquel Castillo Solsona, Juan Manuel Andrés Bort. LETTERS IN ORGANIC CHEMISTRY . Num. 2. Vol. 8 . pp. 104-107. 2011. 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.

• 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.

• 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.

• A theorical study of the mechanism of the base-promoted decomposition of N-chloro,N-methylethanolamine

  Daniel R. Ramos, Raquel Castillo Solsona, Moisés Canle L., M. Victoria García, Juan Manuel Andrés Bort, J. Arturo Santaballa. ORGANIC & BIOMOLECULAR CHEMISTRY . Num. 9. Vol. 7 . pp. 1807-1814. 2009. 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.

• 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.

• 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.

• 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.

• Homofugality: a new reactivity index describing the leaving group ability in homolytic substitution reactions

  Doris Guerra, Raquel Castillo Solsona, Juan Manuel Andrés Bort, P. Fuentealba, A. Aizman, R. Contreras. CHEMICAL PHYSICS LETTERS . Num. 424. pp. 437-442. 2006. Científic.

• Catalysis in glycine N-methyltransferase. Testing electrostatic stabilization and compression hypothesis

  Alejandro Soriano, Raquel Castillo Solsona, Chisto Christov, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez. BIOCHEMISTRY. Num. 50. Vol. 45 . pp. 14917-14925. 2006. Científic.

• Density functional study on the Hoffmann elimination of (N-Cl), N-methylethanolamine in gas phase and in aqueous solution

  D.R. Ramos, Raquel Castillo Solsona, M. Canle L., M.V. García, Juan Manuel Andrés Bort, J.A. Santaballa. CHEMICAL PHYSICS LETTERS . Num. 4-6. Vol. 429 . pp. 425-429. 2006. Científic.

• Lewis Acid Mediated Reaction between 2-cyclohexenone and methyl azide. A DFT study

  Raquel Castillo Solsona, Juan Manuel Andrés Bort, L.R. Domingo. EUROPEAN JOURNAL OF ORGANIC CHEMISTRY . Num. 21. pp. 4705-4709. 2005. Científic.

• Effect of electron-withdrawing substituents on the electrophilicity of carbonyl carbons

  R. Contreras, Juan Manuel Andrés Bort, L.R. Domingo, Raquel Castillo Solsona, P. Pérez. TETRAHEDRON . Num. 2. Vol. 61 . pp. 417-422. 2005. Científic.

• Understanding the Molecular Mechanism of the 1,3-Dipolar Cycloaddition between Fulminic Acid and Acetylene in Terms of the Electron Localization Function and Catastrophe Theory

  Victor Polo, Juan Manuel Andrés Bort, Raquel Castillo Solsona, Slawomir Berski, Bernard Silvi. CHEMISTRY-A EUROPEAN JOURNAL. Num. 20. Vol. 10 . pp. 5165-5172. 2004. Científic.

• A Joint Experimental and Theoretical Study on the Mechanisms of Methyl-2-Hydroxypropionate and Methyl-2-Hydroxyisobutyrate Decomposition in Gas Phase

  Vicente Sixto Safont Villarreal, Juan Manuel Andrés Bort, Raquel Castillo Solsona, Gabriel Chuchani, Alexandra Rotinov, Rosa M. Domínguez, A. Herize. JOURNAL OF PHYSICAL CHEMISTRY A . Num. 6. Vol. 108 . pp. 996-1007. 2004. Científic.

• Role of Protein Flexibility in Enzymatic Catalysis: Quantum Mechanical-Molecular Mechanical Study of the Deacylation Reaction in Class A b-Lactamases

  Raquel Castillo Solsona, Estanislao Silla, Iñaki Tuñón. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY . Num. 124. pp. 1809-1816. 2002. Científic.

• Quantum Mechanical/Molecular Mechanical Study on the Favorskii Rearrangement in Aqueous Media

  Raquel Castillo Solsona, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez. JOURNAL OF PHYSICAL CHEMISTRY B . Num. 12. Vol. 105 . pp. 2453-2460. 2001. Científic.

• A Theoretical Study on the Molecular Mechanism for the Normal Reimer-Tiemann Reaction

  Raquel Castillo Solsona, Vicente Moliner Ibáñez, Juan Manuel Andrés Bort. CHEMICAL PHYSICS LETTERS . Num. 1-3. Vol. 318 . pp. 270-275. 2000. Científic.

• Theoretical Study on the Molecular Mechanism of the Domino Pathways for the Squarate Ester Sequential Reactions

  Mónica Oliva Domínguez, Vicente Sixto Safont Villarreal, Juan Manuel Andrés Bort, Raquel Castillo Solsona, Vicente Moliner Ibáñez. JOURNAL OF PHYSICAL ORGANIC CHEMISTRY . Num. 1. Vol. 12 . pp. 61-68. 1999. Científic.

• Catalytic Mechanism of Dihydrofolate Reductase Enzyme. A Combined Quantum-Mechanical/Molecular Mechanical Characterisation of Transition State Structure for the Hydride Transfer Step

  Raquel Castillo Solsona, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY . Num. 51. Vol. 121 . pp. 12140-12147. 1999. Científic.

• Theoretical Investigation of the Abnormal Reimer-Tiemann Reactione

  Raquel Castillo Solsona, Vicente Moliner Ibáñez, Juan Manuel Andrés Bort, Mónica Oliva Domínguez, Vicente Sixto Safont Villarreal. JOURNAL OF PHYSICAL ORGANIC CHEMISTRY . Num. 8-9. Vol. 11 . pp. 670-677. 1998. Científic.

• A Theoretical Study of the Addition of CH3MgCl to Chiral a-Alkoxy Carbonyl Compounds

  Vicente Sixto Safont Villarreal, Vicente Moliner Ibáñez, Mónica Oliva Domínguez, Raquel Castillo Solsona, Juan Manuel Andrés Bort. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. Num. Special Issue. Vol. 426 . pp. 263-275. 1998. Científic.

• A PM3 Semiempirical Study of the Molecular Mechanism for the Favorskii Rearrangement of the a-Chlorocyclobutanone

  Raquel Castillo Solsona, Vicente Moliner Ibáñez, Vicente Sixto Safont Villarreal, Mónica Oliva Domínguez, Juan Manuel Andrés Bort. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. Num. Special Issue. Vol. 426 . pp. 299-306. 1998. Científic.

• Understanding the Mechanism of the Addition of Organomagnesium Reagents to 2-hydroxypropanal. An Ab Initio Molecular Orbital Analysis

  Mónica Oliva Domínguez, Vicente Sixto Safont Villarreal, Juan Manuel Andrés Bort, Raquel Castillo Solsona, Vicente Moliner Ibáñez. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY . Num. 5. Vol. 65 . pp. 719-728. 1997. Científic.

• A Semiempirical Study on the Ring Opening Process for the Cyclopropanone, 2,2-Dimethylcyclopropanone, trans-2,3-Di-tert-Butylcyclopropanone and Spiro(bicyclo[2.2.1]heptane-2.1'-cyclopropan)-2'-one Sys

  Raquel Castillo Solsona, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez, Vicente Sixto Safont Villarreal, Mónica Oliva Domínguez. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY . Num. 5. Vol. 65 . pp. 729-738. 1997. Científic.

• A Theoretical Study of the Favorskii Rearrangement. Calculation of Gas-Phase Reaction Paths and Solvation Effects on the Molecular Mechanism for the Transposition of a-Chlorocyclobutanone

  Vicente Moliner Ibáñez, Raquel Castillo Solsona, Vicente Sixto Safont Villarreal, Mónica Oliva Domínguez, Juan Manuel Andrés Bort. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY . Num. 8. Vol. 119 . pp. 1941-1947. 1997. Científic.

Capítols de llibre

• 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.

Direció de tesis

• Estudios teóricos de la actividad catalítica de la dihidroxiacetona quinasa

  Vicente Moliner Ibáñez, Raquel Castillo Solsona. Universitat Jaume I (Espanya). Bordes Pastor, Isabel. Num. Excel·lent Cum Laude. 27-09-2017.

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

  Sergio Martí Forés, Raquel Castillo Solsona. Universitat Jaume I (Espanya). Viciano Gonzalo, Ignacio. Num. Excel·lent Cum Laude. 22-07-2016.

Ponències a congressos

• Computational Study of inhibitors targeting PD-L1 and VEGFR-2 protein

  Raquel Castillo Solsona. 12th Congress on Electronic Strcture Principles and Applications. Vigo (Espanya). 21-06-2022. Científic. 2022.

• Forecasting of Protein Shape Characteristics

  Gerardo Alfonso Perez, Raquel Castillo Solsona. 3rd International Conference on Chemical Engineering and Biotechnology (ICCEB 2021). Shangai (Xina). 13-11-2021. Científic. 2021.

• Molecular Simulations of Iminium Organocatalysis anchored to Streptavidin

  A.R. Nodling, L.Y.P. Luk, Katarzyna Patrycja Swiderek, Vicente Moliner Ibáñez, Raquel Castillo Solsona. XXXVII Reunión Bienal de la Real Sociedad Española de Química (RSEQ). Donostia - San Sebastian (Espanya). 26-05-2019. Científic. 2019.

• 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.

• 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.

• Substrate-assisted versus asp-assisted phosphoryl transfer mechanism in dihydroxyacetone kinase

  Isabel Bordes Pastor, Raquel Castillo Solsona, Vicente Moliner Ibáñez. ESPA2016. Castelló (Espanya). 28-06-2016. Científic. 2016.

• A QM/MM Study of Phosphate transfer to Dihydroxyacetone in Dihydroxyacetone Kinase from Escherichia Coli (Pòsster)

  Isabel Bordes Pastor, Raquel Castillo Solsona, José Javier Ruiz Pernia, Vicente Moliner Ibáñez. 7tn Internacional Theoretical Biophisics Symposium (THEOBIO2015). Cagliari (Itàlia). 08-06-2015. Científic. 2015.

• A QM/MM Study of Phosphate Transfer to Dihydroxyacetone in Aqueous Solution

  Isabel Bordes Pastor, Raquel Castillo Solsona, José Javier Ruiz Pernia, Vicente Moliner Ibáñez. 9th Congress on Electronic Structure: Principles and Applications. (ESPA 2014). Badajoz (Espanya). 02-07-2014. Científic. 2014.

• Effects of possible mutations in dihydroxyacetone kinase using inorganic polyphosphate as phosphate donor

  Isabel Bordes Pastor, Raquel Castillo Solsona, José Javier Ruiz Pernia, Vicente Moliner Ibáñez, E. Garcia-Junceda. XXXIX Congreso Internacional de Químicos Teóricos de Expresión Latina (QUITEL 2013). Granada (Espanya). 30-06-2013. Científic. 2013. Ed. Instituto Andaluz de Ciencias de la Tierra. XXXIX Congreso Internacional de Químicos Teóricos de Expresión Latina (QUITEL 2013). ISBN 9788469581513.

• 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.

• Electron transference pathways analysis in Trypsin-solubilized bovine liver cytochrome b5

  Isabel Bordes Pastor, Raquel Castillo Solsona, José Javier Ruiz Pernia, Vicente Moliner Ibáñez, Aurelien de la Lande. 8th Congress on Electronic Structure: Principles and Applications. Barcelona (Espanya). 26-06-2012. Científic. 2012.

• Theoretical study of molecular mechanism of a,B-Epoxyesters

  Isabel Bordes Pastor, José Javier Ruiz Pernia, Raquel Castillo Solsona, Florenci Vicent González Adelantado, Vicente Moliner Ibáñez. Ninth Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC-2011). Santiago de Compostela. 17-07-2011. Científic. 2011.

• Theoretical view of formate dehydrogenase mutations.

  Raquel Castillo Solsona, Mónica Oliva Domínguez, Vicente Moliner Ibáñez. World Association of Theoretical and Computational Chemist (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.

• A theoretical study of the hydrolysis of organophosphates by phosphotriesterase

  Raquel Castillo Solsona, V. López-Canut, Vicente Moliner Ibáñez, I. Tuñón. Expanding the frontiers of molecular dynamics simulations in biology. Barcelona. 23-11-2010. 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.

• A theoretical of the Dynamic Effects in Formate Dehydrogenase.

  Mónica Oliva Domínguez, Raquel Castillo Solsona, M.Roca, Vicente Moliner Ibáñez, I. Tuñón. 7th Congress on Electronic Structure: Principles and Applications. Oviedo. 29-06-2010. 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.

• Effects of Ionic Media on a Diels-Alder Reaction: A Theorical QM/MM Study

  Raquel Castillo Solsona, Mónica Oliva Domínguez, Vicente Sixto Safont Villarreal, Juan Manuel Andrés Bort, R. Contreras. Theoretical Chemistry: Modeling Reactivity From Gas Phase To Biomolecules and Solids. Barcelona. 29-06-2009. Científic. 2009.

• 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 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.

• 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.

• 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.

• 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.

• Effect of fused silica capillary on the chromatographic behaviour of As, Se and Cr speciation by µHPLC-ICPMS

  Antoni Francesc Roig Navarro, Raquel Castillo Solsona, Félix Javier Hernández Hernández. 11as Jornadas de Análisis Instrumental. Barcelona. 15-11-2005. Científic. 2005.

• QM/MM Modelling of the methanol oxydation by quinoprotein methanol dehydrogenase

  Juan Manuel Andrés Bort, Raquel Castillo Solsona, Mónica Oliva Domínguez, Vicente Moliner Ibáñez. Quantum Atomic & Molecular Tunneling in Solids and Other Condensed Phases. Santiago de Compostela. 27-07-2005. 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.

• Theoretical Study of the catalytic mechanism of glycine-N-methyltransferase

  C. Chiristov, A.Soriano, Raquel Castillo Solsona, B. Moliner, I.Tuñon, Juan Manuel Andrés Bort. 2004 ISQBP President's Meeting. Como (Itàlia). 05-06-2004. Científic. 2004.

• QM/MM Modelling of the Rate Limiting Step Catalyzed by Formate Dehydrogenase: the Hydride Transfer

  Mónica Oliva Domínguez, Raquel Castillo Solsona, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez. Modeling Chemical Reactivity: From Gas-Phase to Solution and Enzymes.. Nancy (França). 16-04-2003. Científic. 2003.

• A QM/MM Study of the B-Lactamases enzymes

  Raquel Castillo Solsona, I. Tuñón, E. Silla. WATOC'02. Lugano, Switzerland. 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.

• QM/MM Modelling of Oxydation of Formate to CO2 in the Active Site of Formate Dehydrogenase

  Mónica Oliva Domínguez, Raquel Castillo Solsona, Vicente Sixto Safont Villarreal, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez, P. Sherwood, Ian H. Williams. Computational Biophysics 2000. Nice. 13-06-2000. 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.

• Theoretical Studies on the Gas Phase Decompositions of Several Carboxylic Acid Derivatives.

  Vicente Sixto Safont Villarreal, Juan Manuel Andrés Bort, Mónica Oliva Domínguez, Raquel Castillo Solsona, Vicente Moliner Ibáñez, L.R. Domingo, G. Chuchani. 5th World Congress of Theoretically Oriented Chemists WATOC99. Londres. 01-08-1999. Científic. 1999.

• A Theoretical Study Of Favorskii Rearrangement by a Hibrid QM/MM Method in Aqueous Solution.

  Raquel Castillo Solsona, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez. 5th World Congress of Theoretically Oriented Chemists. 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.

• Molecular mechanisms for the carboxylation and oxygenation sequences catalyzed by Rubisco Enzyme.

  Vicente Sixto Safont Villarreal, Vicente Moliner Ibáñez, Mónica Oliva Domínguez, Raquel Castillo Solsona, Juan Manuel Andrés Bort, Orlando Tapia. 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.

• Transition Structure Invariances in Rubisco Catalytic Mechanism: Modelling the Magnesium Coordination Sphere effects on TSs

  Mónica Oliva Domínguez, Vicente Sixto Safont Villarreal, Raquel Castillo Solsona, Juan Manuel Andrés Bort, Orlando Tapia. Third European Workshop on Quantum Systems in Chemistry and Physics. Granada. 19-04-1998. 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.

Comités de congresos

• 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.