Publicacions en revistes

• 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.

• 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.

• QM/MM Study of the Enzymatic Biodegradation Mechanism of Polyethylene Terephthalate

  Sergio Boneta Martínez, Kemel Arafet Cruz, Vicente Moliner Ibáñez. JOURNAL OF CHEMICAL INFORMATION AND MODELING. Num. 6. Vol. 61. pp. 3041-3051. 2021. Científic.

• Elucidating the Dual Mode of Action of Dipeptidyl Enoates in the Inhibition of Rhodesain Cysteine Proteases

  Kemel Arafet Cruz, Florenci Vicent González Adelantado, Vicente Moliner Ibáñez. CHEMISTRY-A EUROPEAN JOURNAL. Num. 39. Vol. 27. pp. 10142-10150. 2021. Científic.

• Caught in Action: X-ray Structure of Thymidylate Synthase with Noncovalent Intermediate Analog

  Svetlana A. Kholodar, Janet S. Finer-Moore, Katarzyna Patrycja Swiderek, Kemel Arafet Cruz, Vicente Moliner Ibáñez, Robert M. Stroud, Amnon Kohen. BIOCHEMISTRY. Num. 16. Vol. 60. pp. 1243-1247. 2021. Científic.

• Mechanism of Inhibition of SARS-CoV-2 Mpro by N3 Peptidyl Michael Acceptor Explained by QM/MM Simulations and Design of New Derivatives with Tunable Chemical Reactivity

  Kemel Arafet Cruz, Natalia Serrano Aparicio, Alessio Lodola, Adrian J. Mulholland, Florenci Vicent González Adelantado, Katarzyna Patrycja Swiderek, Vicente Moliner Ibáñez. CHEMICAL SCIENCE. Num. 4. Vol. 12. pp. 1433-1444. 2021. Científic.

• Quantum Mechanics/Molecular Mechanics Studies of the Mechanism of Cysteine Proteases Inhibition by Dipeptidyl Nitroalkenes

  Kemel Arafet Cruz, Florenci Vicent González Adelantado, Vicente Moliner Ibáñez. CHEMISTRY-A EUROPEAN JOURNAL. Num. 9. Vol. 26. pp. 2002-2012. 2020. Científic.

• Computational Study of the Michaelis Complex Formation and the Effect on the Reaction Mechanism of Cruzain Cysteine Protease

  Kemel Arafet Cruz, Katarzyna Patrycja Swiderek, Vicente Moliner Ibáñez. ACS OMEGA. Num. 12. Vol. 3. pp. 18613-18622. 2018. 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.

• Benchmarking Quantum Mechanics/Molecular Mechanics (QM/MM) Methods on the Thymidylate Synthase-Catalyzed Hydride Transfer

  Katarzyna Patrycja Swiderek, Kemel Arafet Cruz, Amnon Koen, Vicente Moliner Ibáñez. JOURNAL OF CHEMICAL THEORY AND COMPUTATION. Num. 3. Vol. 13. pp. 1375-1388. 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.

• 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.

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.

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.

• Inhibition mechanisms of EGFR Lys745 by sulfonyl fluoride derivative inhibitors: A computational study

  Kemel Arafet Cruz. 12th Congress on Electronic Structure: Principles and Applications (ESPA2022). Vigo (Espanya). 21-06-2022. Científic. 2022.

• QM/MM study of the mechanism of inhibition of cruzain by peptide-based inhibitors

  Vicente Moliner Ibáñez, Kemel Arafet Cruz. XXXVII Reunión Bienal de la Real Sociedad Española de Química (RSEQ). Donostia - San Sebastian (Espanya). 26-05-2019. Científic. 2019.

• QM/MM Study of the Catalytic Mechanism of the Cruzain Cysteine Protease

  Kemel Arafet Cruz. IX National Conference Biocomputation and Complex Systems Physics Institute (BIFI2019). Zaragoza (Espanya). 30-01-2019. Científic. 2019.

• 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.

• QM/MM studies of mechanism of inhitition of two cysteine proteases: cruzain and falcipain-2

  Kemel Arafet Cruz. 9 th Congress of electronic Strucutre: Principles and Applicatios (ESPA 2014). Badajoz (Espanya). 02-07-2014. Científic. 2014.

• 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

  Kemel Arafet Cruz. 8th Congress of electronic Strucutre: Principles and Applicatios (ESPA 2012). Barcelona (Espanya). 26-06-2012. Científic. 2012.

• Estandarización y fomento del trabajo y evaluación de competencias transversales en el Grado en Química

  Kemel Arafet Cruz, Vicente Moliner Ibáñez. II Jornada de Experiencias de Innovación Educativa (JEIE 2016). Castelló de la Plana. 13-07-2016. Docent. 2016.