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Understand HOMO-LUMO gaps, molecular orbitals, and reactivity using Gaussian & ORCA. From basics to advanced.

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GROMACS, AMBER, NAMD — simulate protein dynamics, drug binding, and membrane interactions with step-by-step workflows.

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Learn ligand docking using AutoDock Vina & more.
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Molecular Dynamics
Run MD simulations using GROMACS.
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In silico techniques for modern drug discovery.
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ADMET Prediction
Predict ADMET properties for drug candidates.
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