- Charles Brooks III
Advancement of Molecular Mechanics Based Drug Discovery Through the Use of Machine Learning
She worked on ligand parametrization machine learning-based software.
When running molecular dynamics simulations, specifically, the free energy of binding calculations necessary for drug discovery studies, parameters such as atom type, partial charges, and torsion angles are of special importance.
Murchricia worked on developing software that will allow for the “learning” of different force fields and the prediction of atomic parameters.