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. 2009 Aug 7;5(8):e1000452. doi: 10.1371/journal.pcbi.1000452

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Marinelli et al.

This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are properly credited.

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Correlation between the bins free energies calculated using Eq. 6 applied on BE simulations data and using the standard thermodynamics relation on MD results. A bin size of 30° has been used. In the inset it is shown the distribution of the deviations between the bins free energies calculated from BE and from MD, divided by the estimated error on the MD free energy. A Gaussian fit of the distribution is also shown.

Inline graphic — Correlation between the bins free energies calculated using Eq. 6 applied on BE simulations data and using the standard thermodynamics relation on MD results. A bin size of 30° has been used. In the inset it is shown the distribution of the deviations between the bins free energies calculated from BE and from MD, divided by the estimated error on the MD free energy. A Gaussian fit of the distribution is also shown.