Figure 2.

(a) Fitting of cC–oS–cA–cA and oS–cA–cA–oS torsions to QM single-point energies (MP2/cc-pVDZ) using model glyceride compounds; (b) fitting of cA–cA–cA–oT, cA–cA–oT–pA, cA–oT–pA–oT, and oT–cA–cA–nA torsions to QM single-point energies (MP2/cc-pVDZ + PCM) using model phosphatidylcholine compounds; and (c) fitting cB–cA–cA–nN torsion using model ceramide compounds using a training set (left) and performance on an equally sized test set (right).