Tutorial 15 | How to Set Up Scan Calculation of Oxymyoglobin with GaussView | Dr M A Hashmi
In this tutorial, I demonstrate how to set up a scan calculation in Gaussian using GaussView for oxymyoglobin. The focus is on modeling the binding of oxygen to myoglobin and exploring the energy profile of oxygen attachment in both bent and linear orientations.
Key highlights of this tutorial:
Importing and preparing the myoglobin structure from the Protein Data Bank (PDB: 1MBO)
Setting up a potential energy scan for O₂ binding
Comparing bent vs. straight oxygen attachment
Understanding the effect of the heme environment on O₂ geometry
This video is especially useful for those working in computational biochemistry, bioinorganic chemistry, Gaussian, and DFT studies of metalloproteins.
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