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note
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Calculations were also carried out using less accurate basis sets such as 4-31G. Qualitatively, the results are very similar, with predicated binding energy differences of about 8 kcal/mol.
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The binding energies are given for the gas phase only. These values will therefore change in solution. However, what is crucial here is the difference between the two bindings. Since this takes place in a hydrophobic cavity where water is excluded, we can expect the energy differences and details of the bonding to be robust. We further note that given current computational resources, it is difficult to measure free energy differences. We have, however, been able to estimate these using less accurate basis sets. These appear to decrease the numbers uniformly by about 20 kcal/ mol and hence do not significantly affect the results presented here.
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21
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3142754735
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note
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BT log(K), and approximating the binding free energy (-ΔG) with the calculated binding energy.
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note
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HF and DFT methods used cannot accurately estimate the contribution of the dispersion interaction in stabilizing the complexes. However, when each antibiotic is considered separately, this contribution is expected to be more or less uniform and small and hence should not significantly affect the important energy differences discussed here.
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24
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