Other Linear Response and LIE Models

Warshel and coworkers have recently examined the LIE method and different versions of what they call the LRA (linear response approximation) method for the binding of a set of cyclic urea compounds to HIV protease.34 The key features of their LRA scheme is that both averages of Equation 2 are evaluated, thus requiring two extra simulations of the non-polar states (see above), that the ligand intramolecular electrostatic terms are included in the averages, and that the non-polar contribution is calculated with the PDLD method. Results of similar quality were reported with the different methods.34 However, it should be noted that the value Vi of the electrostatic coefficient was used in Ref. 34, which, as discussed above, has been shown 

In a recent study of the avidin-biotin system Wang et al.41 have used the LIE approach as well as a version of it that includes an extra entropy term . That is, the interaction free energy in the bound and free states was 

Eml denotes the intermolecular interaction energy of the ligand in the given environment (receptor site or aqueous solution). The entropy term was then 

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