Marcelo Cardoso dos Reis Melo

• Development of Machine Learning models for identification and optimization of antibiotics • Analysis of neuropeptides and their interactions with GPCRs

• Development of hybrid quantum-mechanical/molecular-mechanical (QM/MM) calculations: Created an interface in NAMD for integration with quantum chemistry packages, and enhanced sampling methodologies. • Characterization of protein-ligand binding: Developed new python package to calculate generalized correlation of motion from molecular dynamics trajectories. • Development of cell-scale models for metabolic pathways: Used experimental data describing stochastic gene expression to model cell phenotypes.