Hello Folks,
I am trying to calculate differences in binding energies of enantiomers to amino acid based surfactants. The differences in binding energies can often be very small. I have been using MMPBSA and MMPBGA but have found that the results often do match experimental value in terms of which enantiomer has a stronger binding affinity than the other. I am not necessarily interested in calculating the absolute binding energies of each enantiomer but rather determining which enantiomer would bind stronger. Any help in terms of possible references and or "best" approaches would be greatly appreciated.
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Received on Tue Oct 20 2020 - 06:00:03 PDT
