• Estudis de transformacions químiques catalitzades per enzims per mitjà de mètodes híbrids QM/MM.
• Desenvolupament de models multiescala per a l’estudi de sistemes químics en fase condensada.
• Estudi de processos químics catalitzats per àcids nucleics.
• Disseny computacional de biocatalitzadors.
• Disseny computacional d’inhibidors enzimàtics.

Articles en revistes

• Computational Study of the Inhibition of RgpB Gingipain, a Promising Target for the Treatment of Alzheimer's Disease Article

  Santiago Movilla Nuñez, Sergio Martí Forés, María Teresa Roca Moliner, Vicente Moliner Ibáñez.

  JOURNAL OF CHEMICAL INFORMATION AND MODELING; 3 pp. 950-958. (2023). ISSN: 1549-9596

• Categorical Variable Mapping Considerations in Classification Problems: Protein Application Article

  Gerardo Alfonso Perez, Raquel Castillo Solsona.

  MATHEMATICS; 2 pp. 1-25. (2023). ISSN: 2227-7390

• Gene Identification in Inflammatory Bowel Disease via a Machine Learning Approach Article

  Gerardo Alfonso Perez, Raquel Castillo Solsona.

  MEDICINA SPORTIVA; 7 pp. 1-15. (2023). ISSN: 1429-0022

• Engineering a Highly Regioselective Fungal Peroxygenase for the Synthesis of Hydroxy Fatty Acids Article

  Patricia Gomez de Santos,, Alejandro Gonzalez-Benjumea, Angela Fernandez-Garcia, Carmen Aranda, Yinqi Wu, Andrada But, Patricia Molina-Espeja, Diana M. Mate, David Gonzalez-Perez, Wuyuan Zhang, Jan Kiebist, Katrin Scheibner, Martin Hofrichter, Katarzyna Patrycja Swiderek , Vicente Moliner Ibáñez, Julia Sanz-Aparici, Frank Hollmann, Miguel Alcalde, Ana Gutierrez.

  ANGEWANDTE CHEMIE-INTERNATIONAL EDITION; 9 pp. 1-9. (2023). ISSN: 1433-7851

• The impact of SARS-CoV-2 3CL protease mutations on nirmatrelvir inhibitory efficiency. Computational insights into potential resistance mechanisms Article

  Carlos Alberto Ramos Guzmán, Milorad Andjelkovic, Kirill Zinovjev, J. Javier Ruiz-Pernia, Inaki Tunon.

  CHEMICAL SCIENCE; 10 pp. 2686-2697. (2023). ISSN: 2041-6520

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

  Santiago Movilla Nuñez, María Teresa Roca Moliner, Vicente Moliner Ibáñez, Alessandra Magistrato.

  JOURNAL OF THE AMERICAN CHEMICAL SOCIETY ; 12 pp. 6691-6701. (2023). ISSN: 0002-7863

• Elucidation of the Active Form and Reaction Mechanism in Human Asparaginase Type III Using Multiscale Simulations Article

  Milorad Andjelkovic, Kirill Zinovjev, Carlos Alberto Ramos Guzmán, Jose Javier Ruiz-Pernia, Iñaki Tuñón.

  JOURNAL OF CHEMICAL INFORMATION AND MODELING; 17 pp. 5676-5688. (2023). ISSN: 1549-9596

• Impact of the Recognition Part of Dipeptidyl Nitroalkene Compounds on the Inhibition Mechanism of Cysteine Proteases Cruzain and Cathepsin L Article

  Kemel Arafet Cruz, Santiago Royo, Tanja Schirmeister, Fabian Barthels, Florenci V. González, Vicente Moliner Ibáñez.

  ACS CATALYSIS; 9 pp. 6289-6300. (2023). ISSN: 2155-5435

• First-in-class small molecule inhibitors of ICOS/ICOSL interaction as a novel class of immunomodulators Article

  Somaya A. Abdel-Rahman, Katarzyna Patrycja Swiderek , Moustafa T. Gabr.

  RSC Medicinal Chemistry; 9 pp. 1767-1777. (2023). ISSN: 2632-8682

• Nonlinear Techniques and Ridge Regression as a Combined Approach: Carcinoma Identification Case Study Article

  Gerardo Alfonso Perez, Raquel Castillo Solsona.

  MATHEMATICS; 8 pp. 1-12. (2023). ISSN: 2227-7390

• Mechanistic Modeling of Lys745 Sulfonylation in EGFR C797S Reveals Chemical Determinants for Inhibitor Activity and Discriminates Reversible from Irreversible Agents Article

  Kemel Arafet Cruz, Laura Scalvini, Francesca Galvani, Sergio Martí Forés, Vicente Moliner Ibáñez, Marco Mor, Alessio Lodola.

  JOURNAL OF CHEMICAL INFORMATION AND MODELING; 4 pp. 1301-1312. (2023). ISSN: 1549-9596

• Mechanistic studies of a lipase unveil effect of pH on hydrolysis products of small PET modules Article

  Katarzyna Patrycja Swiderek , Susana Velasco-Lozano, Miquel Àngel Galmés Ordinas, Ion Olazabal, Haritz Sardon, Fernando Lopez-Gallego, Vicente Moliner Ibáñez.

  NATURE COMMUNICATIONS; 1 pp. 1-10. (2023). ISSN: 2041-1723

• Unlocking a (Pseudo)-Mechanically Interlocked Molecule with a Coronene "Shoehorn" Article

  Susana Ibáñez Maella, Katarzyna Patrycja Swiderek, Eduardo Víctor Peris Fajarnés.

  ANGEWANDTE CHEMIE-INTERNATIONAL EDITION; 18 pp. 1-8. (2023). ISSN: 1433-7851

• Unveiling the Mechanistic Singularities of Caspases: A Computational Analysis of the Reaction Mechanism in Human Caspase-1 Article

  Carlos Alberto Ramos Guzmán, J. Javier Ruiz-Pernia, Kirill Zinovjev, Inaki Tunon.

  ACS CATALYSIS; 7 pp. 4348-4361. (2023). ISSN: 2155-5435

• Exploring the Catalytic Mechanism of the RNA Cap Modification by nsp16-nsp10 Complex of SARS-CoV-2 through a QM/MM Approach Article

  José Rogério A. Silva, Jaime Urban, Edson Araújo, Jerônimo Lameira, Vicente Moliner Ibáñez, Cláudio Nahum Alves.

  INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES; 1 pp. --. (2022). ISSN: 1422-0067

• Impact of Warhead Modulations on the Covalent Inhibition of SARS-CoV-2 Mpro Explored by QM/MM Simulations Article

  Sergio Martí Forés, Kemel Arafet Cruz, Alessio Lodola, Adrian J. Mulholland, Katarzyna Patrycja Swiderek , Vicente Moliner Ibáñez.

  ACS CATALYSIS; 1 pp. 698-708. (2022). ISSN: 2155-5435

• Theoretical Studies of the Self Cleavage Pistol Ribozyme Mechanism Article

  Natalia Serrano Aparicio, Katarzyna Patrycja Swiderek, Iñaki Tuñón, Vicente Moliner Ibáñez, Joan Bertran.

  TOPICS IN CATALYSIS ; 1-4 pp. 505-516. (2022). ISSN: 1022-5528

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

  Natalia Serrano Aparicio, Silvia Ferrer Castillo, Katarzyna Patrycja Swiderek .

  Pharmaceuticals; 5 pp. 1-21. (2022). ISSN: 1424-8247

• Computational design of an amidase by combining the best electrostatic features of two promiscuous hydrolases Article

  Miquel Àngel Galmés Ordinas, Alexander R. Nodling, Kaining He, Louis Y. P. Luk, Katarzyna Patrycja Swiderek , Vicente Moliner Ibáñez.

  CHEMICAL SCIENCE; 7 pp. 4779-4787. (2022). ISSN: 2041-6520

• Synthesis and Biological Evaluation of Small Molecules as Potential Anticancer Multitarget Agents Article

  Alberto Pla López, Raquel Castillo Solsona, Rocío Cejudo Marín, Olaya García-Pedrero, Mariam Bakir-Laso, Eva Falomir Ventura, Pedro Miguel Carda Usó.

  INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES; 13 pp. 1-19. (2022). ISSN: 1422-0067

• Advances in the Development of SARS-CoV-2 Mpro Inhibitors Revisió

  Laura Agost Beltrán, Sergio De la Hoz Rodríguez, Lledó Bou Iserte, Santiago Rodríguez Pastor, Adrián Fernández de la Pradilla Ibáñez, Florenci Vicent González Adelantado.

  MOLECULES; 8 pp. 1-15. (2022). ISSN: 1420-3049

• Identification of Systemic Sclerosis through Machine Learning Algorithms and Gene Expression Article

  Gerardo Alfonso Perez, Raquel Castillo Solsona.

  MATHEMATICS; 24 pp. 1-13. (2022). ISSN: 2227-7390

• Glycoside Hydrolase Catalysis: Do Substrates and Mechanism-Based Covalent Inhibitors React via Matching Transition States? Article

  Oluwafemi Akintola, Marco Farren-Dai, Weiwu Ren, Sandeep Bhosale, Robert Britton, Katarzyna Patrycja Swiderek , Vicente Moliner Ibáñez, Andrew J. Bennet.

  ACS CATALYSIS; 12 pp. 14667-14678. (2022). ISSN: 2155-5435

• Enzymatic Delta(1)-Dehydrogenation of 3-Ketosteroids-Reconciliation of Kinetic Isotope Effects with the Reaction Mechanism Article

  Michal Glanowski, Patrycja Wojcik, Magdalena Procner, Tomasz Borowski, Dawid Lupa, Przemyslaw Mielczarek, Maria Oszajca, Katarzyna Patrycja Swiderek, Vicente Moliner Ibáñez, Andrzej J. Bojarski.

  ACS CATALYSIS; 13 pp. 8211-8225. (2021). ISSN: 2155-5435

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

  Kemel Arafet Cruz, Florenci Vicent González Adelantado, Vicente Moliner Ibáñez.

  CHEMISTRY-A EUROPEAN JOURNAL; 39 pp. 10142-10150. (2021). ISSN: 0947-6539

• Transfer hydrogenations catalyzed by streptavidin-hosted secondary amine organocatalysts Article

  Nicolo Santi, Louis C. Morrill, Katarzyna Patrycja Swiderek, Vicente Moliner Ibáñez, Louis Y. P. Luk.

  CHEMICAL COMMUNICATIONS ; 15 pp. 1919-1922. (2021). ISSN: 1359-7345

• Assessment of the PETase conformational changes induced by poly(ethylene terephthalate) binding Article

  Clauber Henrique Souza da Costa, Alberto M. dos Santos, Cláudio Nahum Alves, Sergio Martí Forés, Vicente Moliner Ibáñez, Kauê Santana, Jerônimo Lameira.

  PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS ; 10 pp. 1340-1352. (2021). ISSN: 0887-3585

• Unrevealing the Proteolytic Activity of RgpB Gingipain from Computational Simulations Article

  Santiago Movilla Núñez, Sergio Martí Forés, María Teresa Roca Moliner, Vicente Moliner Ibáñez.

  JOURNAL OF CHEMICAL INFORMATION AND MODELING; 9 pp. 4582-4593. (2021). ISSN: 1549-9596

• A QM/MM study on the origin of retro-aldolase activity of a catalytic antibody Article

  Daria De Raffele, Sergio Martí Forés, Vicente Moliner Ibáñez.

  CHEMICAL COMMUNICATIONS ; 43 pp. 5306-5309. (2021). ISSN: 1359-7345

• 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 Article

  Kemel Arafet Cruz, Natalia Serrano Aparicio, Alessio Lodola, Adrian J. Mulholland, Florenci Vicent González Adelantado, Katarzyna Patrycja Swiderek, Vicente Moliner Ibáñez.

  CHEMICAL SCIENCE; 4 pp. 1433-1444. (2021). ISSN: 2041-6520

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

  Svetlana A. Kholodar, Janet S. Finer-Moore, Katarzyna Patrycja Swiderek, Kemel Arafet Cruz, Vicente Moliner Ibáñez, Robert M. Stroud, Amnon Kohen.

  BIOCHEMISTRY; 16 pp. 1243-1247. (2021). ISSN: 0006-2960

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

  Sergio Boneta Martínez, Kemel Arafet Cruz, Vicente Moliner Ibáñez.

  JOURNAL OF CHEMICAL INFORMATION AND MODELING; 6 pp. 3041-3051. (2021). ISSN: 1549-9596

• Fundamental Insight into Glycoside Hydrolase-Catalyzed Hydrolysis of the Universal Koshland Substrates-Glycopyranosyl Fluorides Article

  Marco Farren-Dai, Natalia Sannikova, Katarzyna Patrycja Swiderek, Vicente Moliner Ibáñez, Andrew J. Bennet.

  ACS CATALYSIS; 16 pp. 10383-10393. (2021). ISSN: 2155-5435

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

  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 ; 47 pp. 10424-10431. (2021). ISSN: 1477-0520

• Combined Theoretical and Experimental Study to Unravel the Differences in Promiscuous Amidase Activity of Two Nonhomologous Enzymes Article

  Miquel Àngel Galmés Ordinas, Alexander R. Nodling, Louis Luk, Katarzyna Patrycja Swiderek, Vicente Moliner Ibáñez.

  ACS CATALYSIS; 14 pp. 8635-8644. (2021). ISSN: 2155-5435

• Discovery of SARS-CoV-2 M-pro peptide inhibitors from modelling substrate and ligand binding Article

  Henry H. T. Chan, Marc A. Moesser, Rebecca K. Walters, Tika R. Malla, Rebecca M. Twidale, Tobias John, Helen M. Deeks, Tristan Johnston-Wood, Victor Mikhailov, Richard B. Sessions, William Dawson, Eidarus Salah, Petra Lukacik, Claire Strain-Damerell, C. David Owen, Takahito Nakajima, Katarzyna Patrycja Swiderek, Alessio Lodola, Vicente Moliner Ibáñez, David R. Glowacki, James Spencer, Martin A. Walsh, Christopher J. Schofield, Luigi Genovese, Deborah K. Shoemark, Adrian J. Mulholland, Fernanda Duarte, Garrett M. Morris.

  CHEMICAL SCIENCE; 41 pp. 13686-13703. (2021). ISSN: 2041-6520

• Nature of Irreversible Inhibition of Human 20S Proteasome by Salinosporamide A. The Critical Role of Lys-Asp Dyad Revealed from Electrostatic Effects Analysis Article

  Natalia Serrano Aparicio, Vicente Moliner Ibáñez, Katarzyna Patrycja Swiderek.

  ACS CATALYSIS; 6 pp. 3575-3589. (2021). ISSN: 2155-5435

• QMCube (QM3): An all‐purpose suite for multiscale QM/MM calculations Article

  Sergio Martí Forés.

  JOURNAL OF COMPUTATIONAL CHEMISTRY ; 6 pp. 447-457. (2021). ISSN: 0192-8651

• On the Origin of the Different Reversible Characters of Salinosporamide A and Homosalinosporamide A in the Covalent Inhibition of the Human 20S Proteasome Article

  Natalia Serrano Aparicio, Vicente Moliner Ibáñez, Katarzyna Patrycja Swiderek.

  ACS CATALYSIS; 18 pp. 11806-11819. (2021). ISSN: 2155-5435

• Computational Studies Suggest Promiscuous Candida antarctica Lipase B as an Environmentally Friendly Alternative for the Production of Epoxides Article

  Miquel Àngel Galmés Ordinas, Katarzyna Patrycja Swiderek, Vicente Moliner Ibáñez.

  JOURNAL OF CHEMICAL INFORMATION AND MODELING; 7 pp. 3604-3614. (2021). ISSN: 1549-9596

• Exploring the Origin of Amidase Substrate Promiscuity in CALB by a Computational Approach Article

  Miquel Àngel Galmés Ordinas, Eduardo Garcia Junceda, Katarzyna Patrycja Swiderek, Vicente Moliner Ibáñez.

  ACS CATALYSIS; 3 pp. 1938-1946. (2020). ISSN: 2155-5435

• Revealing the molecular mechanisms of proteolysis of SARS-CoV-2 M-pro by QM/MM computational methods Article

  Katarzyna Patrycja Swiderek, Vicente Moliner Ibáñez.

  CHEMICAL SCIENCE; 39 pp. 10626-10630. (2020). ISSN: 2041-6520

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

  Susana Velasco Lozano, María Teresa Roca Moliner, Alejandro Leal Duaso, José A. Mayoral, Elisabeo Pires, Vicente Moliner Ibáñez, Fernando López Gallego.

  CHEMICAL SCIENCE; 44 pp. 12009-12020. (2020). ISSN: 2041-6520

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

  María Teresa Roca Moliner, Sergio Navas Yuste, Kirill Zinovjev, Miguel López Estepa, Sara Gómez, Francisco J. Fernández, M. Cristina Vega, Iñaki Tuñón.

  ACS CATALYSIS; 3 pp. 1871-1885. (2020). ISSN: 2155-5435

• Understanding the Directed Evolution of De Novo Retro-Aldolases from QM/MM Studies Article

  Daria De Raffele, Sergio Martí Forés, Vicente Moliner Ibáñez.

  ACS CATALYSIS; 14 pp. 7871-7883. (2020). ISSN: 2155-5435

• Discovery of a Histidine-Based Scaffold as an Inhibitor of Gut Microbial Choline Trimethylamine-Lyase Article

  Moustafa Gabr, Katarzyna Patrycja Swiderek.

  CHEMMEDCHEM; 23 pp. 2273-2279. (2020). ISSN: 1860-7179

• Are Heme-Dependent Enzymes Always Using a Redox Mechanism? A Theoretical Study of the Kemp Elimination Catalyzed by a Promiscuous Aldoxime Dehydratase Article

  Sergio Martí Forés, Iñaki Tuñón, Vicente Moliner Ibáñez, Joan Bertran.

  ACS CATALYSIS; 19 pp. 11110-11119. (2020). ISSN: 2155-5435

• Influence of Dielectric Environment upon Isotope Effects on Glycoside Heterolysis: Computational Evaluation and Atomic Hessian Analysis Article

  Katarzyna Patrycja Swiderek, Alexander J. Porter, Catherine M. Upfold, Ian H. Williams.

  JOURNAL OF THE AMERICAN CHEMICAL SOCIETY ; 3 pp. 1556-1563. (2020). ISSN: 0002-7863

• Electric Field Measurements Reveal the Pivotal Role of Cofactor-Substrate Interaction in Dihydrofolate Reductase Catalysis Article

  Aduragbemi S. Adesina, Katarzyna Patrycja Swiderek, Louis Y. P. Luk, Vicente Moliner Ibáñez, Rudolf K. Allemann.

  ACS CATALYSIS; 14 pp. 7907-7914. (2020). ISSN: 2155-5435

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

  Kemel Arafet Cruz, Florenci Vicent González Adelantado, Vicente Moliner Ibáñez.

  CHEMISTRY-A EUROPEAN JOURNAL; 9 pp. 2002-2012. (2020). ISSN: 0947-6539

• Glycoside hydrolase stabilization of transition state charge: new directions for inhibitor design Article

  Weiwu Ren, Marco Farren-Dai, Natalia Sannikova, Katarzyna Patrycja Swiderek, Yang Wang, Oluwafemi Akintola, Robert Britton, Vicente Moliner Ibáñez, Andrew J. Bennet.

  CHEMICAL SCIENCE; 38 pp. 10488-10496. (2020). ISSN: 2041-6520

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

  María Teresa Roca Moliner, Ian H. Williams.

  JOURNAL OF THE AMERICAN CHEMICAL SOCIETY ; 36 pp. 15548-15559. (2020). ISSN: 0002-7863

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

  María Teresa Roca Moliner, Catherine M. Upfold, Ian H. Williams.

  PHYSICAL CHEMISTRY CHEMICAL PHYSICS; 28 pp. 16267-16276. (2020). ISSN: 1463-9076

• QM/MM Theoretical Studies of a de Novo Retro-Aldolase Design Article

  Daria De Raffele, Sergio Martí Forés, Vicente Moliner Ibáñez.

  ACS CATALYSIS; 3 pp. 2482-2492. (2019). ISSN: 2155-5435

• Heavy Enzymes and the Rational Redesign of Protein Catalysts Article

  Alan F. Ssott, Louis Y.P. Luk, Iñaki Tuñón, Vicente Moliner Ibáñez, R.K. Allemann.

  CHEMBIOCHEM ; 22 pp. 2807-2812. (2019). ISSN: 1439-4227

• Why Are Some Enzymes Dimers? Flexibility and Catalysis in Thermotoga maritima Dihydrofolate Reductase Article

  José Javier Ruiz Pernia, Iñaki Tuñón, Vicente Moliner Ibáñez, Rodolf K. Allemann.

  ACS CATALYSIS; 7 pp. 5902-5911. (2019). ISSN: 2155-5435

• Molecular Insights into the Substrate-Assisted Mechanism of Viral DNA 3′-End Processing in Intasome of Prototype Foamy Virus Integrase from Molecular Dynamic and QM/MM Studies Article

  Agnieszka Krzeminska, Katarzyna Patrycja Swiderek.

  JOURNAL OF CHEMICAL INFORMATION AND MODELING; 6 pp. 2995-3005. (2019). ISSN: 1549-9596

• Loss of Hyperconjugative Effects Drives Hydride Transfer during Dihydrofolate Reductase Catalysis Article

  Antonio Angelastro,, José Javier Ruiz Pernia, Iñaki Tuñón, Vicente Moliner Ibáñez, Louis Y.P. Luk, Rudolf K. Allemann.

  ACS CATALYSIS; 11 pp. 10343-10349. (2019). ISSN: 2155-5435

• Theoretical Studies on Mechanism of Inactivation of Kanamycin A by 4 '-O-Nucleatidyltransferase Article

  Sergio Martí Forés, Agatha Bastida, Katarzyna Patrycja Swiderek.

  Frontiers in Chemistry; 6 pp. 1-11. (2019). ISSN: 2296-2646

• A Molecular Modeling Approach to Identify Novel Inhibitors of the Major Facilitator Superfamily of Efflux Pump Transporters Article

  Sandra G. Zarate, Paula Morales, Katarzyna Patrycja Swiderek, Victor M. Bolanos Garcia, Agatha Bastida.

  ANTIBIOTICS; 1 pp. --. (2019). ISSN: 2079-6382

• Theoretical study of the inhibition mechanism of human 20S proteasome by dihydroeponemycin Article

  Natalia Serrano Aparicio, Katarzyna Patrycja Swiderek, Vicente Moliner Ibáñez.

  EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY; 164 pp. 399-407. (2019). ISSN: 0223-5234

• Examination of the performance of semiempirical methods in QM/MM studies of the S(N)2-like reaction of an adenylyl group transfer catalysed by ANT4 ' Article

  Sergio Martí Forés, Vicente Moliner Ibáñez, Katarzyna Patrycja Swiderek.

  THEORETICAL CHEMISTRY ACCOUNTS ; 11 pp. --. (2019). ISSN: 1432-881X

• Reaction Mechanism of Organocatalytic Michael Addition of Nitromethane to Cinnamaldehyde: A Case Study on Catalyst Regeneration and Solvent Effects Article

  Katarzyna Patrycja Swiderek, Alexander R. Nodling, Yu-Hsuan Tsai, Louis Y.P. Luk, Vicente Moliner Ibáñez.

  JOURNAL OF PHYSICAL CHEMISTRY A ; 1 pp. 451-459. (2018). ISSN: 1089-5639

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

  María Teresa Roca Moliner, José Javier Ruiz Pernia, Raquel Castillo Solsona, Mónica Oliva Domínguez, Vicente Moliner Ibáñez.

  PHYSICAL CHEMISTRY CHEMICAL PHYSICS; 40 pp. 25722-25737. (2018). ISSN: 1463-9076

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

  Isabel Bordes Pastor, Eduardo Garcia Junceda, Isabel Sánchez Moreno, Raquel Castillo Solsona, Vicente Moliner Ibáñez.

  INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY ; 9 pp. 1-15. (2018). ISSN: 0020-7608

• Parallel reaction pathways and noncovalent intermediates in thymidylate synthase revealed by experimental and computational tools Article

  S.A. Kholodar, A.K. Ghosha, Katarzyna Patrycja Swiderek, Vicente Moliner Ibáñez, A. Kohen.

  PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA; 41 pp. 10311-10314. (2018). ISSN: 0027-8424

• Revealing the mechanism for covalent inhibition of glycoside hydrolases by carbasugars at an atomic level Article

  Weiwu Ren, Robert Pengelly, Marco Farren Dai, Saeideh Shamsi Kazem Abadi, Verena Oehler, Oluwafemi Akintola, Jason Draper, Michael Meanwell, Saswati Chakladar, Katarzyna Patrycja Swiderek, Vicente Moliner Ibáñez, Robert Britton, Tracey M. Gloster, Andrew J. Bennet.

  NATURE COMMUNICATIONS; 9 pp. --. (2018). ISSN: 2041-1723

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

  Kemel Arafet Cruz, Katarzyna Patrycja Swiderek, Vicente Moliner Ibáñez.

  ACS OMEGA; 12 pp. 18613-18622. (2018). ISSN: 2470-1343

• Isotope substitution of promiscuous alcohol dehydrogenase reveals the origin of substrate preference in the transition state Article

  Enas B. Behiry, José Javier Ruiz Pernia, Louis Luk, Iñaki Tuñón, Vicente Moliner Ibáñez, Rodolf K. Allemann.

  ANGEWANDTE CHEMIE-INTERNATIONAL EDITION; 12 pp. 3128-3131. (2018). ISSN: 1433-7851

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

  María Teresa Roca Moliner, Vicente Moliner Ibáñez, I. Tuñón.

  ACS CATALYSIS; 2 pp. 815-827. (2018). ISSN: 2155-5435

• Experimental and Computational Studies Delineate the Role of Asparagine 177 in Hydride Transfer for E. coli Thymidylate Synthase Article

  Ilya Gurevic, Zahidul Islam, Katarzyna Patrycja Swiderek, kai Trepka, Ananda K. Ghosh, Vicente Moliner Ibáñez, Amnon Kohen.

  ACS CATALYSIS; 11 pp. 10241-10253. (2018). ISSN: 2155-5435

• Insights on the Origin of Catalysis on Glycine N-Methyltransferase from Computational Modeling Article

  Katarzyna Patrycja Swiderek, Iñaki Tuñón, Ian H. Williams, Vicente Moliner Ibáñez.

  JOURNAL OF THE AMERICAN CHEMICAL SOCIETY ; 12 pp. 4327-4334. (2018). ISSN: 0002-7863

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

  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; 38 pp. 12478-12482. (2018). ISSN: 1433-7851

Treballs presentats en congressos publicats

• Computational study of the retro-aldol de novo designed enzymes

  Sergio Martí Forés, Daria De Raffele, Vicente Moliner Ibáñez.

  6th International Iberian Biophysics Congress X Iberoamerican Congress of Biophysics (2018 IIBC). Castelló (España)

  2018. ISSN: 2445-4311

• 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 (España)

  2018. ISSN: 2445-4311

Tesis dirigides

• Modeling of proteins

  Autoria: Alfonso Pérez, Gerardo. Institució: Universitat Jaume I. Data lectura: 10/11/23

  Direcció: Castillo Solsona, Raquel

• 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. Data lectura: 27/01/23

  Direcció: Moliner Ibáñez, Vicente; Roca Moliner, María Teresa

• Inhibition studies on the human 20S proteasome: molecular insights from a computational approach

  Autoria: Serrano Aparicio, Natalia. Institució: Universitat Jaume I. Data lectura: 01/02/22

  Direcció: Moliner Ibáñez, Vicente; Swiderek, Katarzyna Patrycja

• Computational studies of the Retro-Aldol reaction catalyzed by different protein scaffolds. Towards the redesign of an improved enzyme

  Autoria: De Raffele, Daria. Institució: Universitat Jaume I. Data lectura: 26/01/22

  Direcció: Martí Forés, Sergio; Moliner Ibáñez, Vicente

• Molecular insights into the promiscuity of serine hydrolases. Towards a computationally guided protocol for the redesign of enzymes

  Autoria: Galmés Ordinas, Miquel Àngel. Institució: Universitat Jaume I. Data lectura: 20/01/22

  Direcció: Moliner Ibáñez, Vicente; Swiderek, Katarzyna Patrycja

• Theoretical studies of HIV-1 enzymes

  Autoria: Krzeminska Kowalska, Agnieszka . Institució: Lodz University of Technology. Data lectura: 19/03/19

  Direcció: Swiderek, Katarzyna Patrycja

• Disseny computacional d’inhibidors enzimàtics.
• Estudi d’efectivitat de possibles fàrmacs (inhibidors enzimàtics).
• Disseny de catalitzadors biològics.

• El grup col·labora amb investigadors nacionals i internacionals rellevants en l’àmbit de la bioquímica computacional:
• GETAB Group, de la Universitat Autònoma de Barcelona
• Modeling Chemical Processes in Biological Environments de la Universitat de València
• García-Junceda Lab pertanyent al Biological Glycochemistry Group de l’Instituto de Química Orgánica General del CSIC
• Kohen Research Group de la University of Iowa
• Laboratory of Isotope Effects Studies del Institute of Applied Radiation Chemistry de la Lodz University of Technology
• Allemann Laboratories de la Cardiff University
• Laboratoire de Chimie Physique unitat d’investigació mixta del CNRS i de la Université Paris-Sud

Paraules clau

• Bioquímica computacional
• simulacions moleculars
• models multiescala QM/MM
• dinàmica molecular
• efectes cinètics isotòpics (KIE)
• efectes dinàmics
• mecanismes de reaccions enzimàtiques
• biocatalitzadors
• inhibidors enzimàtics
• biotecnologia
• biomedicina.