AMBER Archive (2009)

Subject: [AMBER] sulfonamide parameters

From: valeria.lapietra_at_unina.it
Date: Thu Apr 16 2009 - 10:16:49 CDT


   Dear Amber users,

   I'm interested in free energy calculations on ligand-protein
complexes and recently i'm
working with some N-iso-propoxy-solfonamide group. In my ligand the
sulfur atom is also
bound to a phenil ring, whereas the nitrogen atom is also bound to a
sp3 carbon atom. I'm
going to run a minimization with Amber 9.0 but i want to introduce the
right  parameters
for BOND and ANGLE. In Amber mailing list i saw that also other people
had the same
problems so i'm wondering if someone could help me.

  Thank you in advance

  Valeria

   Valeria La Pietra
Department of Pharmaceutical and Toxicological Chemistry
University of Naples "Federico II"
via D. Montesano 49
80131 Naples, Italy
Tel:081678619
email: valeria.lapietra_at_unina.it
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