What this consultancy delivers

End-to-end computational support for target identification, hit discovery, binding-mode analysis, and mechanistic validation using molecular docking, molecular dynamics (MD) simulations, and publication-ready visualization. Docking helps prioritize plausible binders and poses, while MD evaluates dynamic stability and interaction persistence at atomic resolution.

Core service lines

1) Molecular Docking and Virtual Screening

Ø  Receptor and ligand preparation (protonation states, missing atoms/loops guidance, binding-site definition)

Ø  Focused docking (known site) and blind docking (site discovery)

Ø  Virtual screening workflows (library triage, rescoring, consensus ranking, interaction filters)

Ø  Pose analysis with interaction fingerprints and key residue mapping

Ø  Docking engine options include AutoDock Vina and other client-preferred platforms.

2) Molecular Dynamics (MD) Simulation

Ø  System building: protein–ligand, protein–protein (as required).

Ø  Standard MD workflow: minimization, equilibration, production runs

Ø  Trajectory analyses: RMSD/RMSF, Rg, SASA, H-bonds.

Ø  Reproducibility support: replicate simulations when needed.

What the client provides (minimum)

Ø  Target protein structure (PDB ID or model) or sequence

Ø  Ligand structures (SMILES/SDF) or compound list

Ø  Study goal (screening, mechanism, lead optimization, validation)