In modern drug discovery, among the first steps is finding new lead molecules to modulate a protein drug target. My research focuses on developing and applying computational methods to aid in lead discovery. For example, I have implemented and tested new scoring terms for docking. Specifically, to understand the molecular recognition of a ligand and receptor, water energetics is very important. I have used all atom molecular dynamics (MD) simulations, and grid-based inhomogeneous solvation theory (GIST) to account for receptor water displacement in docking discovery campaigns. I have also used MD and Free energy methods for understanding binding energies and drug resistance. In my future research, I will use docking, MD, free energy calculations, and GIST to aid in the discovery of new molecules that circumvent drug resistance in cancers and infectious diseases.

Developing and applying computational approaches in early-stage drug discovery

254th National Meeting (2017)

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