My research interests are largely directed towards predicting biological processes such as protein-ligand binding and unraveling the chemical and physical factors governing biomolecular recognition.
As a joint graduate student at Sorbonne Université and Saint-Joseph University of Beirut, I have combined experimental and computational methods to study the affinities of inhibitors of therapeutic interest. I have also contributed to the parametrization of the SIBFA (Sum of Interactions Between Fragments Ab initio computed) polarizable force field and my work mainly focused on optimizing the force field parameters to enable accurate molecular modeling of metalloprotein’s active sites. During my PhD, I worked in the team led by Prof. Jean-Philip Piquemal, with scientists from different disciplines, to apply a massively parallel version of a molecular dynamics package (TINKER-HP) to study the structural and conformational changes of protein complexes.
After defending my PhD, I joined Prof. Mobley Lab at University of California Irvine, where I worked on drug discovery projects using docking, molecular dynamics approaches, enhanced sampling techniques, and binding free energy calculations. One of these projects was our participation to the D3R Grand Challenge, where we developed and tested a combined docking-molecular dynamics workflow to predict the binding modes and binding affinities of a series of macrocyclic ligands towards ß-amyloid precursor protein cleaving enzyme 1 (BACE-1) involved in Alzheimer’s disease. Additionally, I explored the structural and functional changes of several proteins upon binding, performed absolute binding free energy calculations on host-guest systems and protein-ligand complexes, and worked on protein redesign.
I joined Qubit Pharmaceuticals because I am interested in using polarizable force fields to work on a wide range of therapeutic biological targets, including challenging metalloenzymes. I believe that our in-house developed platform, ATLAS, will make a significant shift in the way drugs are developed.