Figure 2.

Correlation of the methyl rotamer entropy versus$O_{\text{axis}}^{\text{2}}$ from molecular dynamics (MD) simulations. Normalized entropy S_b/Nχ given for every side-chain methyl probe. The correlation was highly linear (R² of 0.77) with a slope of −0.88 ± 0.03 and an intercept of 0.78 ± 0.02. The different proteins are color coded as indicated in the inset key. Modified from Reference 42, copyright American Chemical Society. Abbreviations: ADBP, porcine procarboxypeptidase B; CaM, calmodulin; k_B, Boltzmann constant; HEWL, hen egg white lysozyme; nNOSp, calmodulin-binding domain of neuronal nitric oxide synthase; Nχ, total number of side-chain torsion angles; S_b, rotamer entropy; smMLCKp, calmodulin binding domain of the smooth muscle myosin light chain kinase.