Fig. 4. Configurational entropy of the binding groove obtained with the quasi-harmonic approximation (QHA) as formulated by Schlitter40 for (a) HLA-B*35:01 and (b) HLA-B*44:02. The configurational entropy of the antigenic peptide and of the MHC I binding groove together with the antigenic peptide are shown in Fig. S12 and S13, respectively, in the ESI.†.
