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.

BioComp members 2018: 
Marco Farren-Dai (visiting PhD student), Katarzyna Świderek, Vicent Moliner, Sergio Marti, Daria De Raffele, Raquel Castillo, 
Miquel Àngel Galmés, Natalia Serrano, Maite Roca


K. Świderek, I. Tuñón, I. H. Williams,
V. Moliner 
"Insights on the origin of catalysis on glycine N-methyltransferase from computational modelling"  
J. Am. Chem. Soc. 140, 4327–4334, (2018)

DOI: 10.1021/jacs.7b13655

E. M. Behiry, J.J. Ruiz-Pernia, L. Luk, I. Tuñón, V. Moliner, R.K. Allemann "Isotope substitution of promiscuous alcohol dehydrogenase reveals origin of substrate preference in transition state" Angew. Chem. Int. Ed. 57, 3128-3131, (2018)
DOI: 10.1002/anie.201712826
K. Świderek, A. R. Nödling, Y. Tsai, L. Y. P. Luk, V. Moliner "The Reaction Mechanism of Organocatalytic Michael Addition of Nitromethane to Cinnamaldehyde: A Case Study on Catalyst Regeneration and Solvent EffectJ. Phys. Chem. A, 122, 451–459, (2018) DOI: 10.1021/acs.jpca.7b11803


Prof. Vicent Moliner
e-mail address:
room number: TC1219DD
phone number: +34 964 728 084
Department of Physical and Analytical Chemistry, Ciencia y Tecnologia, Universitat Jaume IAvenida de Vicent Sos Baynat, s/n, 12071 Castellon, Spain