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. 2006 May 12;91(3):816–823. doi: 10.1529/biophysj.106.085100

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Energy contour maps in units of kJ mol⁻¹. (a) Free energy as a function of Q and bRMSD, from PT. The highest bRMSD well corresponds with a loss of the 3₁₀-helix structure. (b) Potential energy in function of Trp⁸ χ1 and χ2, from DEE. The energies are calculated as the total nonbonded energies E_totnb for all structures with a negative E_totnb. Free energy in function of Trp⁸ χ1 and χ2 from (c) PT and (d) 500 K MD. The relative free energy ΔG between two states i and j with relative populations P_i and P_j is calculated as , where R denotes the universal gas constant.

Inline graphic — Energy contour maps in units of kJ mol⁻¹. (a) Free energy as a function of Q and bRMSD, from PT. The highest bRMSD well corresponds with a loss of the 3₁₀-helix structure. (b) Potential energy in function of Trp⁸ χ1 and χ2, from DEE. The energies are calculated as the total nonbonded energies E_totnb for all structures with a negative E_totnb. Free energy in function of Trp⁸ χ1 and χ2 from (c) PT and (d) 500 K MD. The relative free energy ΔG between two states i and j with relative populations P_i and P_j is calculated as , where R denotes the universal gas constant.