https://www.selleckchem.com/pr....oducts/17-AAG(Geldan
We observe that host-guest binding enthalpies are strongly sensitive to the selection of force field and water model. In terms of water models, we find that TIP3P and its derivative Bind3P are the best performing models for this particular host-guest system. The performance is generally better for aliphatic compounds than for aromatic ones, suggesting that aromaticity remains a difficult property to include accurately in these simple force fields.Poor air stability and severe structure pulverization are crucial issues for m
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