[gmx-users] lantibiotics

Peter Tieleman tieleman at ucalgary.ca
Tue Feb 10 06:03:41 CET 2009

Hi all,

Has anyone tried simulating lantibiotics? The best-known is nisin, but 
there is a whole family of them. They have a large number of modified 
amino acids, such as lanthionine (dehydroalanine), methyl-lanthionine, 
Asp with an extra OH-group attached to the Ca etc., D-alanine, plus 
several interesting cross links between the modified amino acids 
consisting of a single S atom. They may also be cyclic (in mine, through 
lysinoalanine). I'm wondering if someone has tried making input files 
for pdb2gmx for these residues and post-translational modifications and 
if so is willing to share them.


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