Glycine optimized geometry

Figure 8. Optimized geometries of the model used for protein-bound glycine and its Co-radical. Mulliken spin populations are also shown.

Figure 5.1 Optimized geometries of the three local minima of glycine. The carboxyl group lies in thexy-plane with they-axis pointing upward and thex-axis to the right.

Fig. 1.1 Optimized geometries of glycine and S-alanine left, neutral forms right, Zwitterionic forms...

Figure 10.1 Potential energy surface of mol" computed at the CCSD(T)/CBS level at glycine six low-lying conformers (global min- the DFT (B3LYP/SNSD) optimized geometries imum and local minima) and correspond- (CC/DFT) [62]. ing transition states. Relative energies in kJ...

Figure 5.4 Geometries of glycine, alanine, and proUne optimized at a B3LYP/6-311G level. The solid lines show intramolecular dihydrogen bonds. (Reproduced with permission from ref. 6.)...

SELTICS cp/mas, 5.0kHz spin-rate, ppm using external glycine carbonyl S 176.03. rfDFT B3LYP/6-311 +g(2d,p) geometry optimization followed by NMR = spin-spin, scaling equation = -0.966765 [Pg.195]

Finally we have computed the GPA for glycine and alanine amino-acids. The results are collected in Table 10 together with the available experimental data. Single point calculations on the optimized MP2/6-31G geometry have been performed at MP2 and MP4 levels with different basis sets (see Table 10). 

Tiwari, S.,Mishra,P. C., Suhai, S. (2008). Solvent effect of aqueous media on properties of glycine significance of specific and bulk solvent effects, and geometry optimization in aqueous media. Int. J. Quantum Chem. 108,1004—1016. 

After optimization of the molecular geometry the resulted geometry of IVa displayed the distinctive arrangement of water molecules (Fig. 10.3). In this optimized stmcture the triiodide interacts with the amino groups of the two Gly-Gly pairs, without participation of water molecules. The location of coordination of LiCl-ethanol has been also altered. A LiCl-ethanol fragment coordinates the car-boxy group of the third Gly-Gly pair, which does not interact with 13 . A new OH-bond was formed in the glycine molecule, clear of coordination in the Gly-Gly pair that interacted with LiCl-ethanol. 

Moreover, to investigate in detail the origin of the FE stabilization of the glycine ZW, we calculated the enthalpy and entropy contributions to the stabilization (see Fig. 8.3b), which were approximately estimated from the FE changes at two different temperature (300 and 320 K). It was found that the enthalpy changes of stabilization from the initial geometry optimized in the gas phase is -3.5 kcal moF The enthalpy contribution is larger than the entropy one (+2.6 kcal moF ), thus the enthalpy one is attributed to the stabilization in the FE in the course of the optimization procedure. 

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