Numerical Simulation of the Pressure Denaturation of a Helical β-Peptide Heptamer Solvated in Methanol

✍ Scribed by Peter J. Gee; Wilfred F. van Gunsteren

• Publisher: John Wiley and Sons
• Year: 2006
• Tongue: German
• Weight: 200 KB
• Volume: 89
• Category: Article
• ISSN: 0018-019X
• DOI: 10.1002/hlca.200690048

✦ Synopsis

Abstract

The effect of elevated pressure on the conformational behavior of a β‐peptide heptamer (1) in MeOH solution was considered. The response of the peptide to elevated pressure was probed by means of molecular dynamics (MD) simulations, and described in atomic terms. The most‐striking features of the response are that the region of the ‘unfolded’ state of the peptide accessible at elevated pressure is narrow, and that thermal and pressure denaturation produce similar ‘unfolded’ states in the case of 1.