Molecular thermodynamics of trifluoroethanol-induced helix formation: analysis of the solvation structure and free energy by the 3D-RISM theory

Interdisciplinary Sciences, Computational Life Sciences
Takashi ImaiAkinori Kidera

Abstract

It has been shown that trifluoroethanol (TFE) induces helical structure in peptides and proteins. The molecular mechanism is, however, still not completely elucidated. In this study, the TFE effects on the solvation structure and on the free energy change associated with the helix-coil transition of a polypeptide are analyzed by using the three-dimensional reference interaction site model (3D-RISM) molecular theory of solvation. The theoretical result shows that TFE preferentially solvates at low concentrations around 30 vol% both for the helix and coil structures. However, the characteristic preferential solvation is not as significant in the TFE-induced helix stabilization as generally considered. It is also found that the overall energy contributes to the free energy difference more substantially than the solvation entropy.

References

Dec 1, 1992·Biopolymers·R W StorrsD E Wemmer
Nov 1, 1995·Protein Science : a Publication of the Protein Society·A J Doig, M J Sternberg
Oct 1, 1996·International Journal of Peptide and Protein Research·R Rajan, P Balaram
Aug 28, 2002·Proceedings of the National Academy of Sciences of the United States of America·Danilo RoccatanoAlan E Mark

❮ Previous
Next ❯

Citations

Feb 16, 2019·Current Protein & Peptide Science·Marian VincenziMarilisa Leone
Apr 23, 2020·International Journal of Molecular Sciences·Patrick Knox-BrownAnja Thalhammer
Aug 7, 2009·Journal of the American Chemical Society·Takashi ImaiAkinori Kidera

❮ Previous
Next ❯

Related Concepts

Related Feeds

Cajal Bodies & Gems

Cajal bodies or coiled bodies are dense foci of coilin protein. Gemini of Cajal bodies, or gems, are microscopically similar to Cajal bodies. It is believed that Cajal bodies play important roles in RNA processing while gems assist the Cajal bodies. Find the latest research on Cajal bodies and gems here.