Unexpected Molecular Dynamics results
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6.2 years ago

Dear all, 

I did MD simulations analysis for a drug resistant mutation. I have Two form of protein and a drug as my ligand. According to the experimental studies, person with mutation shows resistance to drug. So, I expect that My MD results show more negative free binding energy for wild type compare to mutant type. But, the results of  free binding energy (MMPBSA/GBSA) is fully converse. The  free binding energy is -24 for mutant and -20 for wild type? How can I interpret this happy results? 

MD Simulation • 1.1k views
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