[AMBER] peptides not folding in remd with changing sequence of D and L isomer

From: Jorgen Simonsen <jorgen589.gmail.com>
Date: Sun, 8 Aug 2010 18:44:35 +0200

Hi,

I am trying to identify the folding of different peptides where the sequence
changes between L-D-L-D etc. I have been running remd for 250 ns in implicit
solvent and 15 ns in explicit solvent and in the case of explicit solvent I
am able to distinguish and relate to experimental data whereas for the
implicit solvent the two peptides are more or less identical - has anyone
experienced similar behavior?
I know that there should be a difference between implicit and explicit but I
did not expect such a big one though...
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Received on Sun Aug 08 2010 - 10:00:04 PDT
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