I use computer software to identify druggable sites in enzyme targets whose malfunction can lead to pathophysiological mechanisms in diseases like cancer, diabetes, and inflammation. To simply put, I am looking at how we can employ the power of computer software to speed up the process of drug discovery, so that we can develop relatively cheap, safe, and effective medicines for patients. The process of developing a safe and effective drug for disease treatment is expensive and costs billions of dollars. The advancement in computer technology, speed, and algorithm offers an opportunity to expedite the process of drug discovery. This will provide new insights into developing novel, efficacious, and life-changing medicines for patients who are in dire need of treatment.

For a list of recent research and publications, checkout my ResearchGate and google scholar pages.

Selected Research Projects

• Covalent Modification of Proteins: I have made a significant effort to test, develop, and apply state-of-the-art computational tools and methods to predict the druggability of cysteine residues in proteins (J. Chem. Theory Comput. 2016, 12, 4662; Biochim. Biophys. Acta - Proteins Proteomics, 2017, 1865, 1664; J. Chem. Inf. Model. 2018, 58, 1935; J. Comput. Chem. 2020, 41, 427; J. Chem. Inf. Model. 2021, 61, 5234). The information from this research has led to an improved understanding of modelling the covalent modification of targetable residues in enzyme targets and provided some important directions for method improvement that would greatly benefit drug hunters in the field. Furthermore, this knowledge can be applied to modeling a vast array of targets in oncology and beyond, — and could help guide the design of breakthrough therapies for disease treatment. Covalent inhibitors are also currently being pursued as potential treatments for COVID-19 (e.g., Pfizer’s Paxlovid ) and I am employing some of the methods developed during my PhD to help with ongoing efforts to combat COVID-19 (Phys. Chem. Chem. Phys., 2021, 23, 6746, ChemRxiv)

• Membrane Permeation: Biological membranes serve as the barrier between cells and their environment, so the passage of drugs, toxins, metabolites, and signaling molecules across them is central to the metabolism and control of the cellular component. To cross from the extracellular solution to the cytosol in the cell membrane, solutes must pass through a non-polar paraffinic membrane interior. I co-authored a comprehensive invited review on membrane permeation (BBA Biomembranes, 2016, 1858, 1672), focusing on best practices and outstanding issues in membrane permeation simulation methods. This review has been influential in the field of membrane biology, accruing over 100 citations since its publication. In addition, I have also contributed to developing a method to accurately calculate the rates of solute diffusion inside membranes (J. Chem. Theory Comput., 2016, 12, 5609), which has been distributed as a freely available code to the scientific community.

• Free Energy Calculations and QM/MM Methods: Many chemical systems can be modelled by combining the accuracy of quantum mechanics with the efficiency of molecular mechanics. We have used this method to gain accurate models of the solvation of ionic species in liquid water (Awoonor-Williams and Rowley, J. Chem. Phys. 2017, 146, 034503; Awoonor-Williams and Rowley, J. Chem. Phys. 2018, 149, 045103), so as to understand their toxicological effects and biochemical roles.