In assessments of sensitivity/responsiveness, it is difficult to untangle the effects of the parent and child contributions to interactions.
Levels of transient secondary structure for example, may increase (i.e., stabilizing) or decrease (i.e., destabilizing), either enhancing or reducing contributions to interactions that involve conformational selection.
As may be expected from the σ-hole concept, the HF contribution to the interaction energy, and therefore electrostatic interactions, also provides a large contribution to the more polarisable dihalogens.
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We considered here only the electrostatic energy, since it displays the most important contribution to the interaction energy.
For PMMA/BPA-EO blends, a decrease of the entropic contribution to the interaction parameter when increasing the size of the oligodiol was also found.
This result indicates that dispersion forces make little contribution to the interaction between water and 2TX, as such our results indicate that the B3LYP method is also able to provide reliable results.
Geometrical and energetic features were also refined at MP2 level adopting clusters cut out from the chabazite framework in order to gauge the dispersive contribution to the interaction energy, not accounted for by the B3LYP functional.
Secondly, we will present measurements of the DNA cholesteric spherulite structure and pitch as a function of osmotic pressure in an effort to evaluate the chiral contribution to the interaction between DNA molecules.
We then determined the enthalpic (ΔH) contribution to the interaction between the bH1 Fab variants and VEGF or HER2 using isothermal titration calorimetry (ITC).
We found that, as expected, the strongest contribution to the interaction came from contacts involving residues in the motif, responsible, on average, for 79% of the global binding energy, ranging from 12% to 99.7% in the different types of interaction (Table 1).
