The BioComp group at Universitat Jaume I leaded by Prof. Vicent Moliner 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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LATEST PUBLICATIONS:
L. Williams, I.M. Taily, L Hatton, A.A. Berezin, Y.L. Wu, V. Moliner, K. Świderek, Y. Tsai, L.Y.P Luk "Secondary Amine Catalysis in Enzyme Design: Broadening Protein Template Diversity through Genetic Code Expansion" Angew. Chemie Int. Ed. e202403098 (2024) DOI:10.1002/ange.202403098
K. Świderek, S. Marti, K. Arafet, V. Moliner "Computational study of the Mechanism of a polyurethane esterase A (PueA) from Pseudomonas chlororaphis" Faraday Discussions Accepted Manuscript (2024) DOI: 10.1039/D4FD00022F
J.J. Ruiz-Pernía, K. Świderek, J. Bertran, V. Moliner, I. Tuñón "Electrostatics as a Guiding Principle in Understanding and Designing Enzymes" J. Chem. Theory Comput. 20, 1783 (2024) DOI:10.1021/acs.jctc.3c01395
E. Gabirondo, K. Świderek, E. Marin, A. Maiz-Iginitz, A. Larranaga, V. Moliner, A. Etxeberria, H. Sardon "A Single Amino Acid Able to Promote High-Temperature Ring-Opening Polymerization by Dual Activation" Adv. Sci., 2308956 (2024) DOI: 10.1002/advs.202308956
A. Fernández-de-la-Pradilla, S. Royo, T. Schirmeister, F. Barthels, K. Świderek, F. V. González, V. Moliner "Impact of the Warhead of Dipeptidyl Keto Michael Acceptors on the Inhibition Mechanism of Cysteine Protease Cathepsin L" ACS Catal. 13, 13354-13368 (2023) doi:10.1021/acscatal.3c02748
K. Świderek, S. Velasco-Lozano, M. À. Galmés, I. Olazabal, H. Sardon, F. López-Gallego, V. Moliner "Mechanistic studies of a lipase unveil effect of pH on hydrolysis products of small PET modules" Nat. Commun. 14:3556. (2023) doi: 10.1038/s41467-023-39201-1