Prof. Esteban Vöhringer-Martinez

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 enzymes.

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.