On Thu, Jul 30, 2015, Michael Shokhen wrote:
>
> I have several enzyme inhibitors which
> are boronic acid derivatives: B(OH)2R.
> Tutorial B4 describes the method how
> to generate prmtop files for pharmaceutically
> important compounds applying Antechamber
> with GAFF force field.
> There is a list of chemical elements valid for
> the GAFF. Unfortunately, B is absent there.
> How to work around the problem and
> generate prmtop files for boronic acid derivatives?
This might help:
http://www.ncbi.nlm.nih.gov/pubmed/16153747
....dac
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Received on Mon Aug 03 2015 - 05:00:04 PDT
