Hi
In this paper where binding free energies are calculated using MMPBSA
method : "Use of MM-PBSA in Reproducing the Binding Free Energies to HIV-1
RT of TIBO Derivatives and Predicting the Binding Mode to HIV-1 RT of
Efavirenz by Docking and MM-PBSA. *J. Am. Chem. Soc. **2001, **123, *5221-5230
5221" there is a statement "
Considering the root-mean-square deviation of entropy is relatively small
for different conformations, only 20 snapshots (every fifth snapshot of the
100 collected snapshots) were used to estimate the contribution of the
entropies of association." What does it mean by root-mean-square deviation
of entropy in this case?
thanking you
mary
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Received on Mon Apr 10 2017 - 04:30:02 PDT
