Subject: All-atom simulations of helix-coil transition without explicit solvent

From: Konstantin Kostov <[email-masked]>
Date: Thu, 5 Mar 1998 14:15:02 -0600 (CST)

Dear CCLers,

I would appreciate references to all-atom simulations of a helix-coil 
transition without explicit solvent. In
particular, how is the absence of water-peptide H-bonds handled in such 
simulations? If solvent is present, the breaking of an intrapeptide H-bond 
would normally be followed by formation of a peptide-water H-bond.
Since this doesn't happen in vacuo the helical state will be artificially
stabilized. 
Any thoughts/references on how to get around this artefact?

Thanks in advance,

Konstantin Kostov
Department of Chemistry 
University of Chicago