[AMBER] Se atom type

From: Krisztina Feher <feher_krisztina.yahoo.com>
Date: Thu, 19 Jun 2014 11:29:18 -0700

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


p.s. Sorry if this mail has appeared twice, I was not sure if the first was sent to the list.
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Received on Thu Jun 19 2014 - 12:00:02 PDT
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