Elastic energy storage in beta-sheets with application to F1-ATPase

Eur Biophys J. 2003 Dec;32(8):676-83. doi: 10.1007/s00249-003-0335-6. Epub 2003 Sep 3.

Abstract

We present a methodology for obtaining the elastic properties of protein motifs. We combine the use of interpolated structures (IS), molecular dynamics (MD) and collective coordinates to deduce the elastic properties of the beta-sheet in F(1) ATPase. We find that about 3.5 kcal/mol (6 k(B) T at room temperature) of elastic energy is stored in the beta-sheet as the beta-subunit undergoes its hinge bending motion, in good agreement with the finite element model of Wang and Oster [Nature (1998) 396:279-282]. The technique should be useful for beta-sheets in other proteins and aid in the construction of phenomenological models for molecular motors that are computationally prohibitive for MD alone.

Publication types

  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, Non-P.H.S.
  • Research Support, U.S. Gov't, P.H.S.

MeSH terms

  • Kinetics
  • Models, Molecular
  • Models, Statistical
  • Normal Distribution
  • Protein Conformation
  • Protein Structure, Secondary
  • Proton-Translocating ATPases / chemistry*
  • Temperature
  • Thermodynamics

Substances

  • Proton-Translocating ATPases