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. 2011 Aug 18;7(8):e1002131. doi: 10.1371/journal.pcbi.1002131

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Staneva, Wallin.

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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. Free energies are calculated using , where is the joint probability distribution in total energy, E, and or . The one-dimensional free energy profiles are obtained from the corresponding marginal distributions. PSD95-Ib and GRIP1-IIb free energies were calculated directly from fixed-T MC simulations at the respective . PICK1-Ib and PICK1-IIb simulations were performed at and , respectively. Free energies at the midpoints ( for PICK1-Ib and for PICK1-IIb, determined from the maxima) were obtained using single-histogram reweighting [64].

Inline graphic — . Free energies are calculated using , where is the joint probability distribution in total energy, E, and or . The one-dimensional free energy profiles are obtained from the corresponding marginal distributions. PSD95-Ib and GRIP1-IIb free energies were calculated directly from fixed-T MC simulations at the respective . PICK1-Ib and PICK1-IIb simulations were performed at and , respectively. Free energies at the midpoints ( for PICK1-Ib and for PICK1-IIb, determined from the maxima) were obtained using single-histogram reweighting [64].