Predicted binding energy

MO wave functions in the above form give equal importance to covalent and ionic structures, which is unrealistic in homonuclear diatomic molecules like H2. This should be contrasted with (/>Vb> which in its simple form neglects the ionic contributions. Both and i//MO are inadequate in their simplest forms while in the VB theory the electron correlation is overemphasized, simple MO theory totally neglects it giving equal importance to covalent and ionic structures. Therefore neither of them is able to predict binding energies closer to experiment. The MO theory could be... 

Because Hu represents the binding energy of an isolated Hydrogen atom, the predicted binding energy is — f ii-... 

Figure 2.149. (Liaison). Given a protein structure and series of ligands with known activities, Liaison uses the Linear Interaction (LIA) method to generate a model for predicting binding energies. In the example shown here, Liaison predicts the activities of 20 HIV-RT inhibitors with an accuracy of about 1 kcal/mol...

Another common measure of accuracy for docking systems is the comparison of the predicted binding energy to the measured binding energy. This is not as widely used as the RMS score and is not a sufficient indication of a docking system s applicability for drug discovery. 

Since the electron interactions in the overlap regions are omitted, the predicted binding energies are not precise, and we need to compare the surface or molecule geometries. By considering... 

Ab initio SCF-CI calculations (multireference configuration interaction approach) predict binding energies for [BAr]" (8.1 kcal/mol in its X state) and show that excimer-type bound-free broad banc s are expected in the vacuum ultraviolet region. In relation to v = 0 of the lowest singlet excited state n, the emission band has a peak at 49000 cm" (204 nm) the calculated lifetime is 6 ns [5]. 

In contrast to chemically-bound molecules, the MP2 method predicts binding energies for hydro-gen-bonded molecules such as (HjOln comparable to those obtained with the CCSD(T) method (see Ref. 8). 

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