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.


A. R. Nödling, N. Santi, R. Castillo, M. Lipka-Lloyd, Y. Jin, L. C. Morrill, K. Świderek,* V. Moliner*, L. Y. P. Luk* "The role of streptavidin and its variants in catalysis by biotinylated secondary amines" Org. Biomol. Chem. 19, 10424-10431, (2021). doi:10.1039/D1OB01947C

J.R.A. Silva, J. Urban, E. Araújo, J. Lameira, V. Moliner, C.N. Alves"Exploring the Catalytic Mechanism of the RNA Cap Modification by nsp16-nsp10 Complex of SARS-CoV-2 through a QM/MM Approach" Int. J. Mol. Sci. 23, 300 (2022) doi:10.3390/ijms23010300

N. Serrano-Aparicio, V.Moliner*, K. Świderek* "On the Origin of the Different Reversible Characters of Salinosporamide A and Homosalinosporamide A in the Covalent Inhibition of the Human 20S Proteasome" ACS Catal. 11, 11806–11819, (2021) doi:10.1021/acscatal.1c02614

N. Serrano-Aparicio, K. Świderek*, I. Tuñón, V.Moliner*, J. Bertran "Theoretical Studies of the Self Cleavage Pistol Ribozyme Mechanism" Top Catal 1-12 (2021) doi:10.1007/s11244-021-01494-1

Special COVID-19 project:

K. Świderek, V. Moliner "Revealing the Molecular Mechanisms of Proteolysis of SARS-CoV-2 Mpro from QM/MM Computational Methods."
Chem. Sci. just accepted (2020) ChemRxiv Preprint Doi: 10.26434/Chemrxiv.12283967.V1 This Article Is Part Of The Themed Collection: 2020 Chemical Science HOT Article Collection And Celebrating 10 Years Of Chemical Science, Featured On The Front Cover Issue 39, 2020.

K. Arafet, N. Serrano-Aparicio A. Lodola A. Mulholland, F. V. González, K. Świderek*, V. Moliner* "Mechanism of Inhibition of SARS-CoV-2 Mpro by N3 Peptidyl Michael Acceptor Explained by QM/MM Simulations and Design of New Derivatives with Tunable Chemical Reactivity." Chem. Sci. just accepted (2021) ChemRxiv Preprint doi: 10.26434/chemrxiv.12941819.v1 

H.T.H. Chan, M.A. Moesser, R.K. Walters, T.R. Malla, R.M. Twidale, T. John, H.M. Deeks, T. Johnston-Wood, V. Mikhailov, R.B. Sessions, W. Dawson, E. Saleh, P. Lukacik, C. Strain-Damerell, C.D. Owen, T. Nakajima, K. Świderek, A. Lodola, V. Moliner, D.R. Glowacki, J. Spencer, M.A.A. Walsh, C.J. Schofield, L. Genovese, D.K. Shoemark, A.J. Mulholland, F. Duarte, G.M. Morris "Discovery of SARS-CoV-2 Mpro Peptide Inhibitors from Modelling Substrate and Ligand Binding" Chem. Sci. (2021) Accepted Manuscript doi:10.1039/D1SC03628A

S. Marti, K. Arafet, A. Lodola, A. 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 ChemRxiv Preprint Doi:10.33774/chemrxiv-2021-590p0

Go to BioComp StopProt project >>