AMBER Archive (2004)

Subject: AMBER: Titratable amino acid termini

From: Sarah Harris (
Date: Tue Apr 27 2004 - 04:43:16 CDT

Dear AMBER experts

We have recently obtained AMBER8 and are particularly interested in
running constant pH simulations of an 11 amino acid peptide. However,
this peptide has titratable C and N termimi as well as titratable side
chains. Is there any way that we can include these in our calculations
by obtaining suitable parameters to define two new titratable groups?
How difficult would this be?
Thanks very much for your help
Many regards
Sarah Harris

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