Isoenergy curves

Fig. 19 gives the map of the isoenergy curves for L. This Lewis base can exist in two preferred conformations, L and L2 ... 

Fig. 19. Map of isoenergy curves (of - 78,000 kcal mole ) for the free aminophosphine L...

Fig. 15. Conformation map of the glycyl residue (PCILO calculations). Isoenergy curves in kcal/mole with respect to the global minimum +. + Local minima...

Let us look at some typical results and compare them on the one hand with the results of the empirical computations and on the other with the results of the X-ray studies on the conformation of the amino acid residues in the crystals of globular proteins. Fig. 15 and 16 represent, by way of example, the conformational energy maps (isoenergy curves as a function of the rotations about the and I angles) for the two simplest residues, glycyl (GLY)... 

The isoenergy curves for 7-Me-5 GMP with E sugar geometry is shown... 

Maps of Ees R) computed according Eq. (39), with a dipole moment /T = 1 (in atomic units) colinear to the direction of F are commonly called maps of the MEF , in analogy with the MEP maps . The display of the isoenergy curves is often accompanied by a graphical representation of the direction of F, representation made nowadays easier by the computer graphic facilities. 

Fig. 2. PCILO conformational energy map for EP. Isoenergy curves in kcal mole" with respect to the global energy minimum taken as energy zero. Crystallographic conformations EP(14), +GPE (15).

Fig. 15. PCILO conformational energy map of hydrated GABA for T3=180°, 0=120°. Isoenergy curves (kcal mole- ) with respect to the most stable conformation taken as energy zero.

Isoenergy curves calculated by the CNDO/2 method for different combinations of the angles of rotation in divinyl sulphone... 

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