Comparative binding energy

Table 5.25. Comparative binding energies AE, intermodular charge transfer Qcv, bond lengths, and 0c-.no angle of nitrosyl n-it CT complexes...

Ortiz, A.R., Pisabarro, M.T., Gago, F., and Wade, R.C. Prediction of drug binding affinities by comparative binding energy analysis./. Med. Chem. 1995, 38, 2681-2691. 

Perez, C., Pastor, M., Ortiz, A.R., and Gago, F. Comparative binding energy analysis of HIV-1 protease inhibitors incorporation of solvent effects and validation as a powerful tool in receptor-based drug design. /. Med. Chem. 1998, 41, 836-852. 

Summary of the 3D-QSAR Analysis Results for the 49 HIV-1 Protease Inhibitors Using the 3D-LogP Descriptor and Statistical Comparison with the Comparative Binding Energy Analysis (50) (COMBINE)... 

J., Luque, F.J., Gago, F. Modulation of Binding Strength in Several Classes of Active Site Inhibitors of Acetylcholinesterase Studied by Comparative Binding Energy Analysis. /. Med. Chem. 2004, 47, 4471-4482. 

Wang, T., Wade, R.C. Comparative Binding Energy (COMBINE) Analysis of OppA-Peptide Complexes to Relate Structure to Binding Thermodynamics. 

The core and valence levels in Fig. 4.6 show comparable binding energy shifts in dependence on deposition conditions. The shifts are mainly due to shifts of the Fermi level position at the surface. The Fermi level position with respect to the valence band maximum is directly measured as the binding energy of the valence band maximum. Values for magnetron-sputtered ZnO and ZnO Al thin films are shown in Fig. 4.12 in dependence on oxygen content in the sputter gas and substrate temperature. 

Table 2.21 Comparative binding energies kcal/mol) computed with different correlated schemes, all with the 6-31 +G(d,p) basis set . ...

Nonbonding 4/electrons have been predicted and found spectroscopically to have comparable binding energies than outer bonding orbitals in solids. It is this fact combined with the knowledge that the 4/orbitals have a mean radius of about 0.3 A, i.e. smaller than that of the 5p and 5s electrons, and are localized, that makes the RE so unique in the periodic table. In contrast both 3d and 5/orbitals (20) are known to show significant hybridization with outer valence states. 

Wang T, Wade RC. Comparative binding energy (COMBINE) analysis of influenza neuraminidase-inhibitor complexes. J Med Chem 2001 44 961-971. 

The addition of the next four He atoms therefore occurs with very comparable binding energies (between 22 and 30 meV) that are already one order of magnitude smaller than in the case of the 1st shell. Furthermore, we see that beyond the n = 6 structure of label (2,4,0) we observe a marked reduction of binding energy the presence of a magic number for the species suggested by the experiments [8,9] is... 

Murcia, M., A. Morreale, and A.R. Ortiz. 2006. Comparative binding energy analysis considering multiple receptors A step toward 3D-QSAR models for multiple targets. /. Med. Chem. 49(21) 6241-6253. 

COMBINE comparative binding energy analysis AHPBA 3(S)-amino-2(S)-hydroxyl-4-phenyl butanoic acid... 

Why do we compare binding energy per nuciear particle of different nuclides instead of the totai binding energy per nucleus of different nuciides ... 

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