This project aims to understand why heme, the unique
molecule of our blood with iron in its center, became the central oxygen manager
of life on this planet, using fundamental laws of quantum mechanics.
The project computes electronic structures and
properties of spin crossover and energies of ligand binding of hemes that are
important in life, and related systems important in technologies such as
photodynamic therapy and molecular magnetism. We will show how quantum
mechanical proeprties of hemes directly explain their importance in life and
We use the quantum mechanical Linux program Turbomole, which can be learned in 1-2
weeks, leaving time for high-level studies of the fundamental quantum causes of
the amazing functions of these molecules.
The project requires a good understanding of physical
chemistry, interest in learning/using Linux, and some interest in quantum
mechanics of life.
K. P. Kepp*, Coordination Chemistry Reviews, 2016, in
From quantum spin crossover to oxygen manager of life"