Dear Amber List experts,
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?
Thank you,
Michael
*****************************
Michael Shokhen, PhD
Associate Professor
Department of Chemistry
Bar Ilan University,
Ramat Gan, 52900
Israel
email: michael.shokhen.gmail.com
email: shokhen.mail.biu.ac.il
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Received on Thu Jul 30 2015 - 00:30:02 PDT
