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Can I use a small number of explicit water molecules in conjunction with the GB/SA model?

April 26, 2017conjunction explicit GB model molecules SA small water

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Can I use a small number of explicit water molecules in conjunction with the GB/SA model?

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Yes, but we are not aware of anyone who has performed such a simulation. There is no reason why the GB/SA model cannot be used to solvate water just like any other solute. Determining the optimal conditions for such a simulation and verifying that it “works” is, however, a problem which remains to be addressed. Q7.