[AMBER] Disulphide Bond Cleavage

From: hirdesh kumar <hirdeshs8.gmail.com>
Date: Fri, 24 Sep 2010 09:31:31 +0530

Hi All,
The crystal structure of my protein of interest consists a disulfide bond
between two cysteine residues. But during protein preparation using tleap
the bond was broken and corresponding hydrogen were added at the terminal
sulfur. I run the simulation and during entire simulation the disulphide
bond was not formed ( as obvious). I want to know how can I prevent the
breaking of disulfide bond during md run? Shall I give the consideration to
disulfide bond or it is ok if AMBER adds the default hydrogen atoms.

Thanks,
Hirdesh
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Received on Thu Sep 23 2010 - 21:30:04 PDT
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