Based in the field of computational chemistry, we perform basic science research with the goal of impacting healthcare.

As computational chemists, we leverage advanced computational techniques to understand and manipulate the molecular world. Our work encompasses a broad spectrum of activities including molecular docking, molecular dynamics simulations, quantum chemical calculations, density functional theory (DFT), homology modeling, and machine learning approaches.

Our current research projects are diverse. We are developing optimized computational models for the prediction of antipsychotic metabolism in patients with schizophrenia, new therapeutics for pancreatic adenocarcinoma, identifying molecular targets in obesity, working to untangle the process of neurodegenerative disease, and creating machine learning-based algorithms that can accelerate pharmacophore discovery. 

Interested in learning more? Feel free to reach out at harman.brah@asdrp.org