Dear All,
I would like to simulate a peptide with diselenium bonds. I would be reluctant to use sulphur instead, because, unlike Se-methionines used in X-ray studies, 4 diselenium bonds in an oligopeptide should result in a different enough structure and dynamics compared to the disulphide analogue to justify using a Se atom type. However, I did not seem to find Se in the AMBER14 force fields. Although Se has been discussed several occasions on the AMBER list, I also did not find specific parameters to make a new Se atom type. If anyone have experience with Se, I would very much appreciate any help.
Thanks,
Krisztina
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Jun 19 2014 - 09:00:02 PDT
