We are a computational chemistry and biomedical informatics research group dedicated to advancing basic science with the goal of improving healthcare. Our work combines molecular-scale simulations with large-scale clinical data analysis to uncover mechanisms of disease and accelerate therapeutic discovery.

Our expertise spans molecular docking, molecular dynamics, quantum chemical calculations, density functional theory (DFT), homology modeling, and machine learning. Beyond chemistry, we also analyze real-world clinical datasets such as MIMIC-IV to study risk factors and detection models for Alzheimer’s disease and other neurodegenerative conditions.

Current projects include predicting antipsychotic metabolism in patients with schizophrenia, designing therapeutics for pancreatic adenocarcinoma, identifying molecular targets in obesity, untangling the molecular basis of neurodegenerative disease, developing machine learning algorithms for pharmacophore discovery, and building ICU-based models for Alzheimer’s detection with a focus on iron homeostasis.

For collaborations or more information, please contact us at harman.brah@asdrp.org