Rationalizing Substrate Diversity SAR of HSV1 TK Ligands

HSV1 TK and Substrate Diversity at the Sugar Moiety Level 

The results were indicative of the crucial role of the electric dipole moment of ligands and its interaction with the negatively charged residue Glu225 and, moreover, the dipole proved to be an useful observable for discriminating between substrate and inhibitor (Fig. 2.5). A striking correlation was found between the energetics associated with this interaction and the kcat values 

The protein field might be very important to the chemistry of the active site of this and other enzymes [11]. The effect of the environment was estimated by comparing the electronic structure of the complexes in vacuum with those in the presence of the protein. The Wannier functions [37], the centers (WFC) of which represent 

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