Thermodynamics of apoplastocyanin folding: Comparison between experimental and theoretical results

Takashi Yoshidome, Masahiro Kinoshita, Shun Hirota, Naoki Baden, Masahide Terazima

Research output: Contribution to journalArticlepeer-review

68 Citations (Scopus)


It has been experimentally shown that the folding of apoplastocyanin (apoPC) accompanies a very large enthalpic loss [N. Baden, J. Chem. Phys. 127, 175103 (2007)]. This implies that an even larger entropic gain occurs in stabilizing the folded structure to overcome the enthalpic loss. Here, we calculate the water-entropy gain upon the folding of apoPC using the angle-dependent integral equation theory combined with the multipolar water model and the recently developed morphometric approach. It is demonstrated that the calculated value is in quantitatively good accord with the value estimated from the experimental data by accounting for the conformational-entropy loss. According to a prevailing view, the water adjacent to a hydrophobic group is unstable especially in terms of the rotational entropy and the folding is driven primarily by the release of such unfavorable water to the bulk through the burial of nonpolar side chains. We show, however, that the resultant entropic gain is too small to elucidate the experimental result. The great entropic gain observed is ascribed to the reduction in the restriction for the translational motion of water molecules in the whole system.

Original languageEnglish
Article number225104
JournalJournal of Chemical Physics
Issue number22
Publication statusPublished - 2008 Jun 20
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry


Dive into the research topics of 'Thermodynamics of apoplastocyanin folding: Comparison between experimental and theoretical results'. Together they form a unique fingerprint.

Cite this