Re: AMBER: Free energy for L and D amino acids

From: Carlos Simmerling <>
Date: Sun, 16 Oct 2005 12:05:03 -0400

usually the differences in stability of proteins with D or L amino
acids come from the change in conformation or side chain
packing. You could do these but sampling the conformational
change from the L-->D change could be very slow. I would
expect this to require a lot of knowledge about how to run
free energy calculations- it's not a simple one.

S.Sundar Raman wrote:

> dear amber friends i would like to calculate the free energy between L
> and D amino acids in some proteins. since there is no change in atomic
> charge, is it possible? how to cross check those values?
> thanks in advance for your reply
> --
> S.Sundar Raman
> Chemical Lab,
> Chennai-20
> ph: 044-24411830

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Received on Sun Oct 16 2005 - 17:53:00 PDT
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