Abstract:

Computational chemists make use of a great variety of different methodologies in order to explain complex chemical phenomena. The physicochemical interaction between species, their varying reactivity, dynamical/kinetic behavior and electronic structures are some of the fundamental characteristics that trigger these phenomena. Combination of more than one computational chemistry approach is often a necessity in order to fully investigate these chemical events for chemically challenging systems. A well-known example of this hybridization of computational chemistry techniques is the QM/MM method, which combines quantum chemical approaches with classical descriptions of large molecular systems. In addition to this and several other successful hybrid methods, system specific problems require novel protocols, which combine several other methods as well. To be successful, these novel protocols must be transferable to other systems for future calculations and provide improvements to the limits of the current methodology. In this talk, novel strategies designed by combining and taking the best out of different computational chemistry approaches will be introduced. The applications of these protocols will be discussed via several examples involving; polymerization, drug/enzyme design, protein reactivity, transition metal chemistry, water splitting reaction and acid dissociation constant calculations.

Short Biography of the Speaker:

Dr. Ilke Ugur Marion obtained her PhD in a joint program between Bogazici University and Université de Lorraine (Nancy, France) with a focus on biochemical understanding of posttranslational modifications in enzymes. She worked on a wide range of molecular modeling projects, including enzyme design, transition metal chemistry, and polymerization with an intense collaboration with pioneer experimental chemists and biologists. She was a visiting scientist in University of California, Los Angeles (UCLA) and Free University of Brussels (VUB). She worked as a post-doctoral associate in Technical University of Munich (TUM)  first in Chemistry and then in Life Sciences Department. In the Chemistry Department, she mainly worked on water splitting reaction catalyzed by Photosystem II. Later, she was involved in several projects focusing on drug and enzyme design in collaboration with the Roche Company. Currently, she works with Ashwin-Ushas Corporation (USA) as a computational chemist in a remote fashion. Together, they investigate oxygen activation reaction catalyzed by hemoproteins.