Areas of Interest
Currently working on ligand parametrization machine learning based software. When running molecular dynamics simulations, specifically, free energy of binding calculations necessary for drug discovery studies, parameters such as atom type, partial charges and torsion angles are of special importance. I am currently working on developing a software that will allow for the “learning” of different force fields and the prediction of atomic parameters.
- B.S., University of The Virgin Islands St. Thomas Campus (Mathematics)