AMBER Archive (2003)

Subject: AMBER: usability of mm_pbsa with ligand - membrane protein - complex

From: Frank Boeckler (BOECKLER_at_apollo1.pharmazie.uni-erlangen.de)
Date: Thu Aug 28 2003 - 17:20:09 CDT

Dear Amber users,

is there a possibility to use mm_pbsa with simulations of small organic ligands in a
membrane protein (lacking an explicit lipid environment) for comparison with the
experimental binding affinity of the ligands?
If anybody has experience with such a problem, all suggestions and
recommendations will be highly appreciated.

Thanks in advance for your time.

Kind regards

Frank

************************************************************
Frank Boeckler
Emil Fischer Center
Department of Medicinal Chemistry
Friedrich Alexander University Erlangen-Nuernberg
Schuhstrasse 19
91052 Erlangen
+49-9131-85-24115
boeckler_at_pharmazie.uni-erlangen.de
************************************************************

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