[AMBER] Antechamber for boronic acid derivatives?

From: Michael Shokhen <michael.shokhen.biu.ac.il>
Date: Thu, 30 Jul 2015 10:19:17 +0300

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 Shokhen, PhD
Associate Professor
Department of Chemistry
Bar Ilan University,
Ramat Gan, 52900
email: michael.shokhen.gmail.com
email: shokhen.mail.biu.ac.il
AMBER mailing list
Received on Thu Jul 30 2015 - 00:30:02 PDT
Custom Search