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. Casalino, C. A. Ramos-Guzmán, R. E. Amaro, C. Simmerling, A. Lodola, A. J. Mulholland, K. Świderek, V. Moliner "A Reflection on the Use of Molecular Simulation to Respond to SARS-CoV-2 Pandemic Threats" J. Phys. Chem. Lett. 16, 3249–3263 (2025) DOI:10.1021/acs.jpclett.4c03654
R.E. Amaro, J. Åqvist, I. Bahar, et al. The need to implement FAIR principles in biomolecular simulations. Nat Methods 22, 641–645 (2025). DOI:10.1038/s41592-025-02635-0
D. A. Grajales-Hernández, M. Roca, V. Moliner, F. López-Gallego "Active Site Engineering of a Glycerol Dehydrogenase Improves its Oxidative Activity and Scope Toward Glycerol Derivatives" Chem. Eur. J. 31, e202403735 (2025) DOI:10.1002/chem.202403735
K. Świderek, J. Bertran, K. Zinovjev, I. Tuñón, V. Moliner "Advances in the Simulations of Enzyme Reactivity in the Dawn of the Artificial Intelligence Age" WIREs Computational Molecular Science 15, e70003 (2025) DOI:10.1002/wcms.70003