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Seminar: First principle molecular dynamics simulations of electron transfer between aqueous solutes and in photoactive proteins

On Tuesday the 16th of February of 2016 there will be a IQTCUB seminar given by Bernd Ensing (visiting group of Carme Rovira) from the Van’t Hoff Institute for Molecular Sciences, University of Amsterdam. The seminar is entitled:

“First principle molecular dynamics simulations of electron transfer between aqueous solutes and in photoactive proteins”

This event will take place at 12:00h in Sala d’Actes, department of Physical Chemistry.

In charge transfer reactions typically one or more electrons and/or protons shuttle from a donor molecule to an acceptor molecule. Although electrons and protons are very light, and thus fast moving, particles, the effective rate of their transport is usually strongly coupled to a reorganization of the dielectric medium, which is for example an aqueous solution or a protein environment. In Marcus’ theory of electron transfer, this complex non-local rearrangement of the molecular environment is described with a single parameter: the vertical energy gap. The vertical energy gap, which is the energy involved to transfer the electron in a frozen configuration, is a convenient order parameter in redox half-reaction calculations using ab initio (DFT) molecular dynamics. But what if we want to know in more detail how the environment rearranges? And how can we move an electron from a donor to an acceptor in such a DFT-based MD simulation? In this talk, I will present some progress that we have made to address these questions using rare event methods, such as free energy perturbation, transition path sampling, and path-metadynamics.

[1] First and second one-electron reduction of lumiflavin in water – A first principles molecular dynamics study.
Murat Kılıç and Bernd Ensing
J. Chem. Theory Comput. 9 (2013), 3889 – 3899

[2] Acidity constants of lumiflavin from first principles molecular dynamics simulations.
Murat Kılıç and Bernd Ensing
Phys. Chem. Chem. Phys. 16 (2014), 18993 – 19000

[3] Path finding on high-dimensional free energy landscapes.
Grisell Díaz Leines and Bernd Ensing
Phys. Rev. Lett. 109 (2012), 020601