Research web page: www.uv.es/efme

Scholar Profile

Research Interest:

Use of continuum models and QM/MM molecular dynamics simulations to study chemical reactions and equilibria in water solution.

Analysis of Potential Energy Surfaces and Free Energy Profiles in the active site of enzymes. To get an insight into the origin of enzymes catalytic power, the enzymatic process is compared with its counterpart in aqueous solution. We have studied chemical reactions catalyzed by Bacillus Subtilis Chorismate Mutase, Cathecolate O-Methyl Transferase,  Haloalkane Dehalogenase ...      

Animation of a Reactive Trajectory in Chalcone Isomerase   

                          Snapshot of Transition Structure in the BsCM active site

This includes the develpoment of new QM/MM couplings, stationary structures searching methods and correction methods for semiempirical Potentials of Mean Force. (see J. Phys. Chem. B, 108, 8427-8433 (2004) & J. Chem. Theor. Comput., 1, 1008-1016 (2005) )

Some Contributions:

Recent significant papers:   

Theoretical Study of Phosphodiester Hydrolysis in Nucleotide Pyrophosphatase/Phosphodiesterase. Environmental Effects on the Reaction Mechanism

Violeta López-Canut, Maite Roca, Juan Bertrn, Vicent Moliner and Iñaki Tuñón

J. Am. Chem. Soc., 2010, 132 (20), pp 6955–6963

Theoretical Study of the Catalytic Mechanism of DNA-(N4-Cytosine)-Methyltransferase from the Bacterium Proteus vulgaris

Juan Aranda, Maite Roca, Violeta López-Canut and Iñaki Tuñón

J. Phys. Chem. B, 2010, 114 (25), pp 8467–8473

Predicting an Improvement of Secondary Catalytic Activity of Promiscuos Isochorismate Pyruvate Lyase by Computational Design

Sergio Martí, Juan Andrés, Vicent Moliner, Estanislao Silla, Iñaki Tuñón, and Juan Bertrán

J. Am. Chem. Soc., 2008, 130 (10), pp 2894–2895

A Theoretical Analysis of Rate Constants and Kinetic Isotope Effects Corresponding to Different Reactant Valleys in Lactate Dehydrogenase

Silvia Ferrer, Iñaki Tuñón, Sergio Martí, Vicente Moliner, Mireia Garcia-Viloca, Àngels González-Lafont, and José M. Lluch

J. Am. Chem. Soc., 2006, 128 (51), pp 16851–16863

List of Publications in pdf format (actualized in 2010)