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 Force Probe Molecular Dynamics |
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Molecular dynamics simulations of the F1-ATPase
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Jacek Czub and Helmut Grubmüller
Collaborators: Wolfgang Junge and Siegfried Engelbrecht Universiy of Osnabrück
The F1-ATPase is an electro-mechanical-biochemical energy transformer, driven by a trans membrane proton gradient that transforms electro-mechanical energy into chemical energy (ATP) [1].
The subject of current research is how the F1-ATPase transmits and accumulates mechanical energy (torque) for the synthesize of ATP.
W. Junge proposed elastic energy transmission as a mechanism for storage and accumulation of energy [2]. Based on W. Junge’s idea, several atomistic models have been put forward that describe energy storage and accumulation.
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References
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Walker JE. Dickson VK. The peripheral stalk of the mitochondrial ATP synthase. Biochimica et Biophysica Acta - Bioenergetics. 757(5-6):286-296, 2006
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Junge W. Panke O. Cherepanov DA. Gumbiowski K. Muller M. Engelbrecht S. Inter-subunit rotation and elastic power transmission in F0F1-ATPase. FEBS Letters. 504(3 Special Issue SI):152-160, 2001
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Jan Pieter Abrahams, Andrew G. W. Leslie, René Lutter & John E. Walker. Structure at 2.8 Å resolution of F1-ATPase from bovine heart mitochondria. Nature 370, 621-628, 1994
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R. Böckmann, PhD thesis, Uni Göttingen 2002
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See also
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Czub J, and Grubmüller H.
Torsional elasticity and energetics of F1-ATPase.
PNAS 108; 7408-7413 (2011)
[pdf]
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Kutzner C, Czub J, and Grubmüller H.
Keep it Flexible: Driving Macromolecular Rotary Motions in Atomistic Simulations with GROMACS.
J. Chem Theory and Comp. 7: 1381-1393 (2011)
[pdf]
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