[AMBER] Boron containing molecules in GAFF

From: Brian Radak <brian.radak.gmail.com>
Date: Tue, 3 Aug 2021 11:01:15 -0400

Does anyone have experience with or know the relevant literature on
simulations of drug-like molecules containing boron? Are these at all
covered by GAFF? I'm specifically thinking about ring systems containing
boron with a neutral formal charge and an empty sp3 orbital (something
tells me this is challenging for an atom centered ESP charge model).

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Received on Tue Aug 03 2021 - 08:30:02 PDT
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