| Comments |
"From the analysis of this data, [researchers] estimate that the barrier to binding, due to the loss of rigid-body entropy, is 15-20 kJ/mol, i.e. around 3 orders of magnitude in affinity at 298 K." "In conclusion,
?G[rigid]
varies with the system, but
the actual range is probably smaller than that seen in
Table 2, because the range in Table 2 is also caused
by the approximations in equation (ref 10). On the whole,
[researchers] think it is best to adopt 15–20 kJ/mol, i.e. about 3
orders of magnitude in the affinity, as the best estimate
of the rigid body rotational and translational barrier to
binding, but to realise that it may vary, depending on
the types of interactions formed in the complex." "Here [researchers] examine a model system containing a molecular anchor to see if [their] analysis is consistent with
these observations. In this analysis, [they] have assumed
that
?G[rigid]
=
15
-
20 kJ/mol." "Here [researchers]
have estimated the entropic barrier to binding to be
15–20 kJ/mol and there may be some value in using
this value in future empirical functions." "The paper has outlined
a novel analysis to allow the calculation of the rigid
body entropic barrier to binding, using the examples
on multiple-site binding. This barrier to binding is
estimated to be 15–20 kJ/mol (about 3 orders of magnitude in affinity). This estimate is considerably lower
than that reported by Page and Jencks (about 45 kJ/mol
or 8 orders of magnitude), but still represents a large
barrier to binding." |