AMBER: MM-GBSA

From: Alessio Coi <alec.farm.unipi.it>
Date: Wed, 02 Mar 2005 11:00:52 +0100

Dear Users,

I'm using a MM-GBSA analysis technique to estimate free energies of
binding for comparison with experiment. I wonder whether it's suggested
to use explicit ions to couteract the -10 charge of the protein or if
it's better to perform minimization and MD with a value for the total
charge of the protein different from 0...

Thank you

Alessio Coi 

-- 
Il messaggio e' stato analizzato alla ricerca di virus o
contenuti pericolosi da MailScanner, ed e'
risultato non infetto.
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Wed Mar 02 2005 - 10:53:00 PST
Custom Search