AMBER Archive (2009)

Subject: [AMBER] parameters for HIV protease inhibitors

From: Oliver Kuhn (O.Kuhn_at_gmx.net)
Date: Thu Aug 06 2009 - 09:51:03 CDT

Hi Amber Community,

I want to do MMPBSA calculations on HIV protease - ligand complexes.
At the moment, I am calculating with am1-bcc derived partial charges.
All the publications I read have worked with gaussian98 and RESP and I would like to reproduce these works first before applying the method to unknown stuff.
Calculating these parameters is heavily time-consuming.

The question is: Does anybody know a ressource with readily prepared parameters (gaussian98/gammes + RESP) for amber99SB or amber03, namely for
amprenavir indinavir nelfinavir saquinavir atazanavir darunavir lopinavir ritonavir tipranavir

regards
Oliver 

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