Research web page: www.uv.es/efme
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 ...
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) )
Recent significant papers:
List of Publications in pdf format (actualized in 2010)