Free energy of a trans-membrane pore calculated from atomistic molecular dynamics simulations.

Abstract

Atomistic molecular dynamics simulations of a lipid bilayer were performed to calculate the free energy of a trans-membrane pore as a function of its radius. The free energy was calculated as a function of a reaction coordinate using a potential of mean constraint force. The pore radius was then calculated from the reaction coordinate using Monte Carlo… (More)

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Cite this paper

@article{Wohlert2006FreeEO, title={Free energy of a trans-membrane pore calculated from atomistic molecular dynamics simulations.}, author={Jakob Wohlert and Willem den Otter and Olle Edholm and W. J. Briels}, journal={The Journal of chemical physics}, year={2006}, volume={124 15}, pages={154905} }