Re: [AMBER] Boron containing molecules in GAFF

From: David A Case <>
Date: Wed, 4 Aug 2021 11:20:11 -0400

On Tue, Aug 03, 2021, Brian Radak wrote:

>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).

Boron bonding and conformational analysis is a unique topic, since
organo-boron compounds have unique properties. There is no coverage of
boron in GAFF. A quick Google search shows force fields for partiular types
of boron compounds, but nothing pops up that looks very general.

Handling the ligand with QM/MM would be one possibility.

As usual, I'm hoping that others on the list who know more than I do will
chime in here.


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Received on Wed Aug 04 2021 - 08:30:02 PDT
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