Tutorial 16 | Binding Energy vs Interaction Energy Calculations | Dr M A Hashmi
In this tutorial, I explain how to calculate binding energies and interaction energies in Gaussian using a real example of oxygen binding to myoglobin.
Key learning points:
Step-by-step method to calculate binding energy in Gaussian
Understanding the difference between binding energy and interaction energy
Practical demonstration of how both energies are set up and interpreted in Gaussian calculations
Application to bioinorganic systems such as oxymyoglobin
This tutorial is ideal for DFT learners, Gaussian users, and computational chemists interested in molecular interactions, host-guest complexes, and protein-ligand binding studies.
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