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Molecular dynamics simulation of the stability of a 22-residue α-helix in water and 30% trifluoroethanol

✍ Scribed by Aldert R. Van Buuren; Herman J. C. Berendsen

Publisher
Wiley (John Wiley & Sons)
Year
1993
Tongue
English
Weight
627 KB
Volume
33
Category
Article
ISSN
0006-3525

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✦ Synopsis

Abstract

A molecular dynamics (MD) simulation was performed on the α‐helix H8‐HC5, the C‐terminal part of myoglobin (residue 132–153), under periodic boundary conditions in two different solutions, water and water with 30% (v/v) 2,2,2‐trifluoroethanol (TFE), at 300 K to investigate the stability of the helix. In both simulations, the initial configuration was a canonical right‐handed α‐helix. In the course of the MD trajectory in water (200 ps), the helix clearly destabilized and began to unfold after 100 ps. In the TFE solution, two stable parts of helical regions were observed after 70 ps of a 200‐ps MD simulation, supporting the notion that TFE acts as a structure‐forming solvent. © 1993 John Wiley & Sons, Inc.

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