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Molecular Dynamics Simulation of the Stability of a 22‐Residue α‐Helix in Water and 30% Trifluoroethanol by Aldert R. Van Buuren; Herman J. C. Berendsen is a Biochemistry, Genetics and Molecular Biology article available to read on EtoBox.

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## 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.

Who reads Molecular Dynamics Simulation of the Stability of a 22‐Residue α‐Helix in Water and 30% Trifluoroethanol?

Author

Aldert R. Van Buuren; Herman J. C. Berendsen

Publisher

Wiley (John Wiley & Sons); John Wiley & Sons Inc.; Wiley (ISSN 0006-3525)

Published

1993

Language

EN

Field

Biochemistry, Genetics and Molecular Biology (Life Sciences)