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 β-sheet in F1 ATPase. We find that about 3.5 kcal/mol (6 k B T at room temperature) of elastic energy is stored in the β-sheet as the β-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 β-sheets in other proteins and aid in the construction of phenomenological models for molecular motors that are computationally prohibitive for MD alone.
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Acknowledgements
GFO and SS were supported by NIH Grant GM59875–02. ARD was supported by a Burroughs Wellcome Fund Hitchings-Elion Fellowship. DC was supported by NSF Grant CHE-0078458. Computational resources were provided by an equipment grant from DOE Office of Basic Energy Sciences #DE-FG03–87ER13793. The authors thank H-Y Wang and Iris Antes for valuable discussions during the course of this work.
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Sun, S., Chandler, D., Dinner, A.R. et al. Elastic energy storage in β-sheets with application to F1-ATPase. Eur Biophys J 32, 676–683 (2003). https://doi.org/10.1007/s00249-003-0335-6
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DOI: https://doi.org/10.1007/s00249-003-0335-6