Publicacions en revistes

• Electrostatic Preorganization in Three Distinct Heterogeneous Proteasome β-Subunits

  Silvia Ferrer Castillo, Vicente Moliner Ibáñez, Katarzyna Patrycja Swiderek. ACS CATALYSIS. Num. 20. Vol. 14. pp. 15237-15249. 2024. Científic.

• Covalent Inhibition of the Human 20S Proteasome with Homobelactosin C Inquired by QM/MM Studies

  Natalia Serrano Aparicio, Silvia Ferrer Castillo, Katarzyna Patrycja Swiderek. Pharmaceuticals. Num. 5. Vol. 15. pp. 1-21. 2022. Científic.

• Quantum mechanics/molecular mechanics studies of the mechanism of cysteine protease inhibition by peptidyl-2,3-epoxyketones

  Kemel Arafet Cruz, Silvia Ferrer Castillo, Florenci Vicent González Adelantado, Vicente Moliner Ibáñez. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. Num. 20. Vol. 19. pp. 12740-12748. 2017. Científic.

• Computational Study of the Catalytic Mechanism of the Cruzain Cysteine Protease

  Kemel Arafet Cruz, Silvia Ferrer Castillo, Vicente Moliner Ibáñez. ACS CATALYSIS. Num. 2. Vol. 7. pp. 1207-1215. 2017. Científic.

• Theoretical studies of the hydrolysis of antibiotics catalyzed by a metallo-B-lactamase

  Concepción Meliá Fortuño, Silvia Ferrer Castillo, Vicente Moliner Ibáñez, J. Bertrán. ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS. Num. 582. pp. 116-126. 2015. Científic.

• First Quantum Mechanics/Molecular Mechanics Studies of the Inhibition Mechanism of Cruzain by Peptidyl Halomethyl Ketones

  Kemel Arafet Cruz, Silvia Ferrer Castillo, Vicente Moliner Ibáñez. BIOCHEMISTRY. Num. 21. Vol. 54 . pp. 3381-3391. 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.

• Investigation of the Hydroxylation Mechanism of Noncoupled Copper Oxygenases by Ab Initio Molecular Dynamics Simulations

  Concepción Meliá Fortuño, Silvia Ferrer Castillo, Ja Rezac, Olivier Parisel, Olivia Reinaud, Vicente Moliner Ibáñez, Aurelien de la Lande. CHEMISTRY-A EUROPEAN JOURNAL. Num. 51. Vol. 19 . pp. 17328-17337. 2013. Científic.

• QM/MM Calculations Suggest a Novel Intermediate Following the Proton Abstraction Catalyzed by Thymidylate Synthase

  Zhen Wang, Silvia Ferrer Castillo, Vicente Moliner Ibáñez, Amnon Kohen. BIOCHEMISTRY. Num. 13. Vol. 52 . pp. 2348-2358. 2013. 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.

• Computational study on hydrolysis of cefotaxime in gas phase and in aqueous solution

  Concepción Meliá Fortuño, Silvia Ferrer Castillo, Vicente Moliner Ibáñez, Iñaki Tuñón, Juan Bertrán. JOURNAL OF COMPUTATIONAL CHEMISTRY . Num. 24. Vol. 33 . pp. 1948-1959. 2012. 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.

• 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.

• Dynamic correlation networks in human peroxisome proliferator-activated receptor-y nuclear receptor protein

  Jeremy Fidelak, Silvia Ferrer Castillo, Michael Oberlin, Dino Moras, Annick Dejaegere, Roland H. Stote. EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS. Num. 39. pp. 1503-1512. 2010. Científic.

• Theoretical Modeling on the Reaction Mechanism of p-Nitrophenymethylphosphate Alkaline Hydrolysis and its Kinetic Isotope Effects

  Violeta López, Javier Ruiz Pernia, Iñaki Tuñón, Silvia Ferrer Castillo, Vicente Moliner Ibáñez. JOURNAL OF CHEMICAL THEORY AND COMPUTATION. Num. 3. Vol. 5 . pp. 439-442. 2009. 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.

Direcció de tesis

• Computational studies of hydrolysis of antibiotics by metallo-beta-lactamases

  Autoria: Meliá Fortuño, Concepción. Institució: Universitat Jaume I (Espanya). Data lectura: 28/09/17. Direcció: Vicente Moliner Ibáñez, Silvia Ferrer Castillo.

• Diseño computacional de inhibidores de las cisteínas-proteasas

  Autoria: Arafet Cruz, Kemel. Institució: Universitat Jaume I (Espanya). Data lectura: 27/09/17. Direcció: Vicente Moliner Ibáñez, Silvia Ferrer Castillo.

Altres congressos

• QM/MM Studies of the catalytic mechanism of the cysteine proteases

  Kemel Arafet Cruz, Silvia Ferrer Castillo, Vicente Moliner Ibáñez. ESPA2016. Castelló (Espanya). 28-06-2016. Científic. 2016.

• QM/MM studies of the catalytic mechanism of the cysteine proteases: acylation step

  Kemel Arafet Cruz, Silvia Ferrer Castillo, Vicente Moliner Ibáñez. 7th Internacional Theoretical Biophisics Symposium (THEOBIO2015). Cagliari (Itàlia). 08-06-2015. Científic. 2015.

• Inhibition of Falcipain-2 by the Epoxisuccinate E64: QM/MM Studies of the Mechanism

  Kemel Arafet Cruz, Silvia Ferrer Castillo, Vicente Moliner Ibáñez. XXXIX Congreso Internaciional Químicos Teóricos de Expresión Latina (QUITEL 2013). Granada (Espanya). 30-06-2013. Científic. 2013.

• QM/MM studies of mechanism of inhibition of cruzain by peptidyl halomethyl ketones.

  K. Arafet, Silvia Ferrer Castillo, Vicente Moliner Ibáñez. 8th Congress of electronic Strucutre: Principles and Applicatios (ESPA 2012). 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.

• Metallo-B-lactamases a theoretical study of hydrolysis ob B-lactam antibiotics

  Concepción Meliá Fortuño, Silvia Ferrer Castillo, Vicente Moliner Ibáñez, I. Tuñón, J. Bertrán. Of the World Association of Theoretical and Computational Chemists (WATOC-2011). Santiago de Compostela. 17-07-2011. 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.

• Kinetic Isotope Effects on the highly Promiscuous Mbti

  Silvia Ferrer Castillo. ISOTOPES 2011. Gréoux Les-Bains (França). 20-06-2011. Científic. 2011.

• Molecular mechanism of the hydrolysis of B-lactam antibiotics from QM/MM studies

  Concepción Meliá Fortuño, Silvia Ferrer Castillo, Vicente Moliner Ibáñez, J. Bertrán, I. Tuñón. 7h Congress on Electronic Structure: Principles and Applications. Oviedo. 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.

• 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.

• 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.

• 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.

• 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.

Comités de congresos

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