• 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

• A Reflection on the Use of Molecular Simulation to Respond to SARS-CoV-2 Pandemic Threats Article

  Lorenzo Casalino, Carlos A. Ramos-Guzmán, Rommie E. Amaro, Carlos Simmerling, Alessio Lodola, Adrian J. Mulholland, Katarzyna Patrycja Swiderek, Vicente Moliner Ibáñez.

  JOURNAL OF PHYSICAL CHEMISTRY LETTERS; Num. 13 Vol. 16 pp. 3249-3263. (2025). ISSN: 1948-7185

• Active Site Engineering of a Glycerol Dehydrogenase Improves its Oxidative Activity and Scope Toward Glycerol Derivatives Article

  Daniel A. Grajales-Hernández, María Teresa Roca Moliner, Vicente Moliner Ibáñez, Fernando López-Gallego.

  CHEMISTRY-A EUROPEAN JOURNAL; Num. 6 Vol. 31 pp. 1-10. (2025). ISSN: 0947-6539

• DNA Triplet Energies by Free Energy Perturbation Theory Article

  Rafael Garcia-Messeguer, Miriam Navarrete-Miguel, Sergio Martí Forés, Iñaki Tuñón, Daniel Roca-Sanjuan.

  JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Num. 3 Vol. 21 pp. 1353-1359. (2025). ISSN: 1549-9618

• Conformational Dynamics and Binding Interactions of SARS-CoV-2 Spike Protein Variants: Omicron, XBB.1.9.2, and EG.5 Article

  Clauber Henrique Souza da Costa, Camila Auad Beltrão de Freitas, Alberto Monteiro dos Santos, Carlos Gabriel da Silva de Souza, José Rogério A. Silva, Jerônimo Lameira, Vicente Moliner Ibáñez, Munir S. Skaf.

  JOURNAL OF CHEMICAL INFORMATION AND MODELING; Num. 14 Vol. 65 pp. 7651-7667. (2025). ISSN: 1549-9596

• Ancestral Protein-Based Lighting Article

  Stephanie Willeit, Alexander Mauz, David Gutiérrez-Armayor, Joseph Arbash, Jesús Agustín Banda-Vázquez, Sergio Martí Forés, Pedro B. Coto, Ruben D. Costa.

  ADVANCED MATERIALS; Num. 35 Vol. 37 pp. 1-10. (2025). ISSN: 0935-9648

• The Uncatalyzed Reduction of Flavin Mononucleotide (FMN) by Nicotinamide Adenine Dinucleotide (NADH): A Reference Reaction for Catalysis by NAD(P)H-Dependent Flavoenzymes Article

  James E. Longbotham, Manuel Delgado, Michael Yuen, Jordan Berreur, Stefan Görlich, Andreea Iorgu, Linus O. Johannissen, Derren J. Heyes, Nigel S. Scrutton, Vicente Moliner Ibáñez, Iñaki Tuñón, Sam Hay.

  ACS CATALYSIS; Num. 16 Vol. 15 pp. 14456-14468. (2025). ISSN: 2155-5435

• The need to implement FAIR principles in biomolecular simulations Material editorial

  Rommie E. Amaro, Johan Åqvist, Ivet Bahar, Federica Battistini, Adam Bellaiche, Daniel Beltran, Philip C. Biggin, Massimiliano Bonomi, Gregory R. Bowman, Richard A. Bryce, Giovanni Bussi, Paolo Carloni, David A. Case, Andrea Cavalli, Chia-En A. Chang, Thomas Cheatham, Margaret Cheung, Christophe Chipot, Lillian T. Chong, Preeti Choudhary, ...... ......, Vicente Moliner Ibáñez, ...... ......, Katarzyna Patrycja Swiderek, ....... ......, Modesto Orozco.

  NATURE METHODS ; Vol. 22 pp. 641-645. (2025). ISSN: 1548-7091

• Molecular dynamics simulations for enzymatic hydride-transfer reactions: Defining environmental reaction coordinates to capture transition state diversity Article

  Rafael Garcia-Meseguer, Elise Duboué-Dijon, Sergio Martí Forés, Javier Ruiz-Pernia, Damien Laage, Iñaki Tuñón, James T. Hynes.

  JOURNAL OF CHEMICAL PHYSICS ; Num. 12 Vol. 162 pp. 1-24. (2025). ISSN: 0021-9606

• Engineering the Tobacco Etch Virus Protease toward a Platform for Traceless Cleavage Using Distal Site Prediction and Smart Library Design Article

  Martijn P. Bemelmans, Bach-Ngan Wetzel, Florian G. Neusius, Florian Tieves, Christian Schwarz, Ivan Mateljak, Katarzyna Patrycja Swiderek, Vicente Moliner Ibáñez, Miguel Alcalde, Volker Sieber.

  ACS Synthetic Biology; Num. 9 Vol. 14 pp. 3721-3733. (2025). ISSN: 2161-5063

• Advances in the Simulations of Enzyme Reactivity in the Dawn of the Artificial Intelligence Age Revisió

  Katarzyna Patrycja Swiderek, Joan Bertran, Kirill Zinovjev, Iñaki Tuñón, Vicente Moliner Ibáñez.

  WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE; Num. 1 Vol. 15 pp. 1-18. (2025). ISSN: 1759-0876

• Selective chemical recycling of polyhydroxybutyrate into high-value hydroxy acid using the taurine organocatalyst Article

  Elena Gabirondo, Ainhoa Maiz-Iginitz, Marta Ximenis, Katarzyna Patrycja Swiderek , Daniel Andrés-Sanz, Vicente Moliner Ibáñez, Luis Cabedo Mas, Andrea H. Westlie, Eugene Y.-X. Chen, Daniel Alonso Cerrón-Infantes, Miriam M. Unterlass, Fernando López-Gallego, Agustin Etxeberria, Haritz Sardon.

  CHEMICAL SCIENCE; Num. 32 Vol. 16 pp. 14509-14517. (2025). ISSN: 2041-6520

• Electrostatic Preorganization in Three Distinct Heterogeneous Proteasome β-Subunits Article

  Silvia Ferrer Castillo, Vicente Moliner Ibáñez, Katarzyna Patrycja Swiderek .

  ACS CATALYSIS; Num. 20 Vol. 14 pp. 15237-15249. (2024). ISSN: 2155-5435

• Electrostatics as a Guiding Principle in Understanding and Designing Enzymes Article

  J. Javier Ruiz-Pernia, Katarzyna Patrycja Swiderek , Joan Bertran, Vicente Moliner Ibáñez, Inaki Tunon.

  JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Num. 5 Vol. 20 pp. 1783-1795. (2024). ISSN: 1549-9618

• Computational study of the mechanism of a polyurethane esterase A (PueA) from Pseudomonas chlororaphis Article

  Katarzyna Patrycja Swiderek , Sergio Martí Forés, Kemel Arafet Cruz, Vicente Moliner Ibáñez.

  FARADAY DISCUSSIONS; Vol. 252 pp. 323-340. (2024). ISSN: 1359-6640

• Peptidyl nitroalkene inhibitors of main protease rationalized by computational and crystallographic investigations as antivirals against SARS-CoV-2 Article

  Francisco J. Medrano, Sergio De la Hoz Rodríguez, Sergio Martí Forés, Kemel Arafet Cruz, Tanja Schirmeister, Stefan J. Hammerschmidt, Christin Mueller, Agueda Gonzalez-Martinez, Elena Santillana, John Ziebuhr, Antonio Romero, Collin Zimmer, Annabelle Weldert, Robert Zimmermann, Alessio Lodola, Katarzyna Patrycja Swiderek , Vicente Moliner Ibáñez, Florenci Vicent González Adelantado.

  Communications Chemistry; Num. 1 Vol. 7 pp. 1-16. (2024). ISSN: 2399-3669

• Secondary Amine Catalysis in Enzyme Design: Broadening Protein Template Diversity through Genetic Code Expansion Article

  Thomas L. Williams, , Irshad M. Taily, Lewis Hatton, Andrey A. Berezin, Yi-Lin Wu, Vicente Moliner Ibáñez, Katarzyna Patrycja Swiderek , Yu-Hsuan Tsai , Louis Y. P. Luk.

  ANGEWANDTE CHEMIE-INTERNATIONAL EDITION; Num. 22 Vol. 63 pp. 1-12. (2024). ISSN: 1433-7851

• Discovery of ICOS-Targeted Small Molecules Using Affinity Selection Mass Spectrometry Screening Article

  Longfei Zhang, Laura Calvo Barreiro, Víctor de Sousa Batista, Katarzyna Patrycja Swiderek , Moustafa T. Gabr.

  CHEMMEDCHEM; Num. 22 Vol. 19 pp. 1-8. (2024). ISSN: 1860-7179

• A Single Amino Acid Able to Promote High-Temperature Ring-Opening Polymerization by Dual Activation Article

  Elena Gabirondo, Katarzyna Patrycja Swiderek , Edurne Marin, Ainhoa Maiz-Iginitz, Aitor Larranaga, Vicente Moliner Ibáñez, Agustin Etxeberria, Haritz Sardon.

  ADVANCED SCIENCE; Num. 16 Vol. 11 pp. 1-10. (2024). ISSN: 2198-3844

• 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; Num. 18 Vol. 62 pp. 1-8. (2023). ISSN: 1433-7851

• 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 ; Num. 12 Vol. 145 pp. 6691-6701. (2023). ISSN: 0002-7863

• 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; Num. 9 Vol. 62 pp. 1-9. (2023). ISSN: 1433-7851

• 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; Num. 9 Vol. 13 pp. 6289-6300. (2023). ISSN: 2155-5435

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

  Gerardo Alfonso Perez, Raquel Castillo Solsona.

  MATHEMATICS; Num. 8 Vol. 11 pp. 1-12. (2023). ISSN: 2227-7390

• 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; Num. 3 Vol. 63 pp. 950-958. (2023). ISSN: 1549-9596

• Impact of the Warhead of Dipeptidyl Keto Michael Acceptors on the Inhibition Mechanism of Cysteine Protease Cathepsin L Article

  Adrián Fernández de la Pradilla Ibáñez, Santiago Royo, Tanja Schirmeister, Fabian Barthels, Katarzyna Patrycja Swiderek , Florenci Vicent González Adelantado, Vicente Moliner Ibáñez.

  ACS CATALYSIS; Num. 20 Vol. 13 pp. 13354-13368. (2023). ISSN: 2155-5435

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

  Gerardo Alfonso Perez, Raquel Castillo Solsona.

  MATHEMATICS; Num. 2 Vol. 11 pp. 1-25. (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; Num. 4 Vol. 63 pp. 1301-1312. (2023). ISSN: 1549-9596

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

  Gerardo Alfonso Perez, Raquel Castillo Solsona.

  MEDICINA SPORTIVA; Num. 7 Vol. 59 pp. 1-15. (2023). ISSN: 1429-0022

• 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; Num. 9 Vol. 14 pp. 1767-1777. (2023). ISSN: 2632-8682

• 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; Num. 1 Vol. 14 pp. 1-10. (2023). ISSN: 2041-1723

• 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; Num. 1 Vol. 12 pp. 698-708. (2022). ISSN: 2155-5435

• 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; Num. 5 Vol. 15 pp. 1-21. (2022). ISSN: 1424-8247

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

  Gerardo Alfonso Perez, Raquel Castillo Solsona.

  MATHEMATICS; Num. 24 Vol. 10 pp. 1-13. (2022). ISSN: 2227-7390

• 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 ; Num. 1-4 Vol. 65 pp. 505-516. (2022). ISSN: 1022-5528

• 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; Num. 12 Vol. 23 pp. 14667-14678. (2022). 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; Num. 1 Vol. 23 pp. --. (2022). ISSN: 1422-0067

• 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; Num. 7 Vol. 13 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; Num. 13 Vol. 23 pp. 1-19. (2022). ISSN: 1422-0067

• 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; Num. 4 Vol. 12 pp. 1433-1444. (2021). ISSN: 2041-6520

• 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 ; Num. 15 Vol. 57 pp. 1919-1922. (2021). ISSN: 1359-7345

• 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; Num. 41 Vol. 12 pp. 13686-13703. (2021). ISSN: 2041-6520

• 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 ; Num. 10 Vol. 89 pp. 1340-1352. (2021). ISSN: 0887-3585

• 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; Num. 14 Vol. 11 pp. 8635-8644. (2021). 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; Num. 13 Vol. 11 pp. 8211-8225. (2021). ISSN: 2155-5435

• 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; Num. 18 Vol. 11 pp. 11806-11819. (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 ; Num. 47 Vol. 19 pp. 10424-10431. (2021). ISSN: 1477-0520

• 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; Num. 9 Vol. 61 pp. 4582-4593. (2021). ISSN: 1549-9596

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

  Sergio Martí Forés.

  JOURNAL OF COMPUTATIONAL CHEMISTRY ; Num. 6 Vol. 42 pp. 447-457. (2021). ISSN: 0192-8651

• 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; Num. 16 Vol. 60 pp. 1243-1247. (2021). ISSN: 0006-2960

• 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; Num. 7 Vol. 61 pp. 3604-3614. (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 ; Num. 43 Vol. 57 pp. 5306-5309. (2021). ISSN: 1359-7345

• 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; Num. 39 Vol. 27 pp. 10142-10150. (2021). ISSN: 0947-6539

• 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; Num. 6 Vol. 11 pp. 3575-3589. (2021). ISSN: 2155-5435

• 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; Num. 6 Vol. 61 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; Num. 16 Vol. 11 pp. 10383-10393. (2021). ISSN: 2155-5435

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

• 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.