Subject: Receptor-Ligand Complex

From: "Philippe CHAVATTE" <[email-masked]>
Date: Fri, 5 Nov 1999 16:08:49 +0100

How can I obtain a reliability between the AMBER dictionnary charges of a
receptor
and the AM1 calculated charges of a docked ligand.
The receptor-ligand complex will be energy-minimized by Maximin2 with the
Tripos force field since the ligand contains a benzothiazolinone heterocycle
and I cannot obtain suitable parameters for AMBER 4.1.
Any comments were wellcome.
Thank you for your help

P. CHAVATTE

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Philippe CHAVATTE
Institut de Chimie Pharmaceutique Albert Lespagnol
BP 83
59006 LILLE CEDEX
FRANCE

E-Mail : [email-masked]