Entering edit mode
8.6 years ago
f.dehghanian68
▴
30
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?
