The BioComp group at Universitat Jaume I leaded by Prof. Vicent Moliner and Dr. Sergio Marti is devoted to the computational description of catalysis phenomena in biological systems, mostly enzyme catalyzed processes. For this purpose, theories, methods and techniques of theoretical and computational chemistry are developed, implemented and used. Computational algorithms and protocols, based on hybrid QM/MM potentials, are created and this new knowledge is exploited in designing new materials with properties to be used in biomedicine and biotechnology. In particular, these applications are focused on elucidating enzyme reaction mechanisms including fundamental new quantum and dynamical perspectives, to design new pharmacological agents to inhibit enzyme activity, or new catalysts mimicking the catalytic efficiency and features of natural enzymes.

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S. Movilla, S. Martí, M. Roca, and V. Moliner Computational Study of the Inhibition of RgpB Gingipain, a Promising Target for the Treatment of Alzheimer’s Disease. J. Chem. Inf. Model. (2023)

P. Gomez de Santos, A. González-Benjumea, A. Fernandez-Garcia, C. Aranda, Y. Wu, A. But, P. Molina-Espeja, D. Mate Maté, D. Gonzalez-Perez, W. Zhang, J. Kiebist, K. Scheibner, M. Hofrichter, K. Świderek, V. Moliner, J. Sanz-Aparicio, F. Hollmann, A. Gutiérrez, M. Alcalde "Engineering a Highly Regioselective Fungal Peroxygenase for the Synthesis of Hydroxy Fatty Acids" Angew. Chemie Int. Ed.  Just accepted (2023) doi: 10.1002/anie.202217372

O. Akintola, M. Farren-Dai, W. Ren, S. Bhosale, R. Britton, K. Świderek, V. Moliner, and A. J. Bennet "Glycoside Hydrolase Catalysis: Do Substrates and Mechanism-Based Covalent Inhibitors React via Matching Transition States?" ACS Catal. 12, 14667–14678 (2022). doi: 10.1021/acscatal.2c04027

N. Serrano-Aparicio, S. Ferrer, K. Świderek "Covalent Inhibition of the Human 20S Proteasome with Homobelactosin C Inquired by QM/MM Studies" Pharmaceuticals 15, 531, (2022). doi:10.3390/ph15050531

M. À. Galmés, A. R. Nodling, K. He, L. Y. P. Luk, K. Świderek, V. Moliner "Computational design of an amidase by combining the best electrostatic features of two promiscuous hydrolases" Chem. Sci. 13, 4779-4787 (2022) doi:10.1039/d2sc00778a

S. Martí, K. Arafet, A. Lodola, A. J. Mulholland, K. Świderek, V. Moliner "Impact of Warhead Modulations on the Covalent Inhibition of SARS-CoV-2 Mpro Explored by QM/MM Simulations" ACS Catal. 12, 1, 698–708 (2022) doi:10.1021/acscatal.1c04661