Prabesh Gautam

I am a computational biophysicist working on how small molecules recognise and bind proteins. I combine molecular docking, molecular dynamics, quantum chemistry (DFT) and machine learning to understand binding at the atomistic level and to make that understanding predictive.

• Protein–ligand interactions
• Molecular docking & virtual screening
• Molecular dynamics
• Density functional theory
• Machine learning for molecular systems
• Computational drug discovery

• GitHub
• ORCID
• Email