I. Bordes, R. Castillo, V. Moliner
"A Theoretical Study of the Phosphoryl Transfer Reaction From ATP to Dha Catalyzed by DhaK From Escherichia Coli" J. Phys. Chem. B (Just Accepted Manuscript)  
DOI: 10.1021/acs.jpcb.7b04862

N. Gillet, B. Lévy, V. Moliner, I. Demachy, A. de la Lande "Theoretical estimation of redox potential of biological quinone cofactors" J. Comput. Chem. 2017 (Just Accepted Manuscript)  

K. Arafet, S. Ferrer, F. V. González, V. Moliner "Quantum Mechanics/Molecular Mechanics Studies of the Mechanism of Cysteine Protease Inhibition by Peptidyl-2,3-epoxyketones."  Phys. Chem. Chem. Phys. 2017 (Just Accepted Manuscript) DOI: 10.1039/C7CP01726J

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Prof. Vicent Moliner
e-mail address: moliner@uji.es
room number: TC1219DD
phone number: +34 964 728 084
fax number: +34 964 728 066

Department of Physical and Analytical Chemistry, Ciencia y Tecnologia, Universitat Jaume IAvenida de Vicent Sos Baynat, s/n, 
12071 Castellon, Spain

The BioComp group at Universitat Jaume I (Castellon, Spain) 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.

Top row (from left) : Merche Campos, Silvia Ferrer, José Javier Ruiz-Pernia, Conchin Melia, Natalia Serrano, Isabel Bordes, Miquel Àngel Galmés, Kemel Arafet, Katarzyna Świderek, Daria De Raffele
Bottom row (from left): Manuel Delgado, Raquel Castillo, Maite Roca, Sergio Marti, Vicent Moliner