Renormalization of hemocyanin-ligand binding energetics by quantum many-body effects

Mohamed Ali Al-Badri (LIDo PhD Student - 2016 cohort)
Dr Cedric Weber, Department of Physics, King's College London
Prof. Khuloud al-Jamal, Institute of Pharmaceutical Science, King's College London

Background

During my MSci undergraduate degree at King's College London in Physics with Theoretical Physics, I developed an interest in theory and simulations, which I initially applied to studying inflationary cosmology.


I soon felt that the frequency of acquiring experimental data was not sufficient to be in line with verifiable science, and the contrasting multitudes of data in the biological sciences. This led to me to working on molecular dynamics simulations during my MSc-year, where I studied transdermal drug delivery - this was mostly beneficial in educating me on principles in molecular biology and discovering the complexity of life on an atomic scale. The particular focus on qualitative research in physics pushed me to learning advanced methods in quantum physics.

The London Interdisciplinary Doctoral (LIDo) Programme

Most interdisciplinary research between Physics and the biological sciences fits in predefined approaches that are used to study a given system. Proposing a more niche approach would have to be prearranged and would often require a preexisting collaboration between field experts. LIDo was one of the only programs that offered the freedom that allowed me to theoretically develop and study a method not previously applied to biologically relevant systems.


(…and my PhD Project)

In my PhD, we have so far performed first-principle quantum mechanical studies of dioxygen ligand binding to the hemocyanin protein.


Electronic correlation effects in the functional site of hemocyanin are investigated using a state-of-the-art approach, which treats accurately local many body effects beyond the density functional theory (DFT), where the treatment of localised copper 3d electrons are studied using DFT+U and Dynamical Mean Field Theory (DMFT) for the first time.


This method has enabled us to account for dynamical and multi-reference quantum mechanics, going beyond the ground-state properties DFT is usually limited to, and capturing valence and spin fluctuations of the 3d electrons.


I hope to further this research by studying the interactions of drugs with their target site on a quantum level.