Open-source QM/MD toolkits for Computer-Aided Drug Design (CADD): interaction fingerprint analysis, trajectory mining, and molecular visualization.
Consensus-based visualisation of protein–protein interactions from MD trajectories
PLIF-based Interaction-fingerprint rescoring of AutoDock Vina poses for early enrichment (DUD-E CDK2)
Schrodinger-style 2D protein-ligand interaction diagrams from GROMACS trajectories: H-bond, pi, halogen, water bridge, ionic and metal coordination, with binding-site mode.
One-command GROMACS MD (laptop or SLURM GPU) for protein-ligand and apo systems, plus ligand RMSF, PCA/FEL and PCA+protein movie tools.
Automated pocket-guided molecular docking and protein–ligand interaction analysis pipeline using AutoDock Vina, P2Rank, Meeko, and ProLIF.
To associate your repository with the prolif topic, visit your repo's landing page and select "manage topics."