My main research field is computational reaction dynamics, where we study
how the environment is able to catalyze a chemical reaction or induce the
binding of specific molecules. We apply molecular dynamics simulations with
well-parameterized force fields or electronic structure methods in the QM/MM
approach to study chemical reactions and interactions in biological systems as
Currently, I´m the leader of the Computational Reaction Dynamics Max-Planck
Partner group in collaboration with Prof. Grubmüller at Max-Planck Institute
Göttingen in Germany. In this project we address the catalytic CO2 fixation by specific enzymes, which are
studied experimentally in the group of Prof. Erb at the Max-Planck Institute Marburg.
In another proyect we develop new force fields for drugs and biolomolecular
systems, which can be used to study their binding affinity or kinetics. We use
Atom-In-Molecules approach to obtain force field parameters as atomic
charges from electronic structure calculations. As a first step we study
hydration free energies and partition coefficients in a close collaboration with
Dr. David Mobley at UC Irvine, Prof. Verstraelen
in Ghent, Belgium and Dr. Paul Ayers in Mcmaster University, Canada.