Average binding energy

Figure 7-3 shows a comparison of observed binding energies with the calculated average binding energies for a few drugs. 

Until now, we have discussed the use of additivity schemes to estimate global properties of a molecule such as its mean molecular polarizability, its heat of formation, or its average binding energy to a protein receptor. 

FIGURE 1.12 The average binding energy per nucleon as a function of mass number. 

Figure 2.1 Average binding energy per nucleon vs. mass number A for the stable nuclei from Valentin, Subatomic physics nuclei and particles. Copyright 1981 by North-Holland Publishing Company. Reprinted by permission of North-Holland Publishing Company.

Example Problem Calculate the average binding energy per nucleon of 58Fe... 

Figure 2.5 Relative contributions of the various terms in the semiempirical mass equation to the average binding energy per nucleon from W. E. Meyerhof, Elements of Nuclear Physics. Copyright 1967 by McGraw-Hill Book Company, Inc. Reprinted by permission of McGraw-Hill Book Company, Inc.

One of the most stable nuclei is 55Mn. Its nuclidic mass is 54.938 u. Determine its total binding energy and average binding energy per nucleon. 

Average binding energy per nucleon AE/N for stable nuclei, as a function of atomic number A [5]. 

This sort of analysis was later extended to the correlated MP2 level, using a 6-31 -l-G basis set, with counterpoise corrections introduced. Calculations up to the heptamer indicated the anticipated approach toward an asymptote of the average binding energy. This asymptote is somewhat smaller than in Table 5.1, tending toward about 5.8 kcal/mol at the SCF level for — AEgjgy(n-l). This asymptote represents an approximate enhancement of 40%, as compared to the dimer. 

Table 5.17 Average binding energy per molecule, — AE j n, (kcal/mol) in water oligomers with aug-cc-pVDZ basis set . ...

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