Head-space Shimadzu GC-17A gas chromatography (Shimadzu Europa GmbH, Duisburg, Germany) was performed by using a flame ionization detector for the quantitative determination of sevoflurane loading in the sevoflurane-SBE-βCD complex.
Shityakov, S.; Puskas, I.; Papai, K.; Salvador, E.; Roewer, N.; Forster, C.; Broscheit, J.-A., Sevoflurane-Sulfobutylether-beta-Cyclodextrin Complex: Preparation, Characterization, Cellular Toxicity, Molecular Modeling and Blood-Brain Barrier Transport Studies. Molecules 2015, 20 (6), 10264-79.
Hi Sergey,
MM-PB(GB)SA approach is employed to estimate relative binding affinity for a list of ligands. The absolute values calculated are not necessarily in line with experimental binding affinities, but the affinity (DG) among ligands can be expected to agree well with ranking experimentally reported, particularly in the case of congeneric series.
These references may help you to understand more about the mehod.
Assessing the performance of the MM/PBSA and MM/GBSA methods. 1.
End-Point Binding Free Energy Calculation with MM/PBSA and MM/ GBSA: Strategies and Applications in Drug Design
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