Similarities and Differences between Crystal and Enzyme Environmental Effects on the Electron Density of Drug Molecules

The crystal interaction density is generally assumed to be a suitable measure of the polarization of a low-molecular weight ligand inside an enzyme, but this approximation has seldomly been tested and has never been quantified before. In this study, we compare the crystal interaction density and the interaction electrostatic potential for a model compound of loxistatin acid (E64c) with those inside cathepsin B, in solution, and in vacuum. We apply QM/MM calculations and experimental quantum crystallography to show that the crystal interaction density is indeed very similar to the enzyme interaction density. Less than 0.1 e are shifted between these two environments in total. However, this difference has non-negligible consequences for derived properties.     

Generalized intersection bodies

We study the structures of two types of generalizations of intersection-bodies and the problem of whether they are in fact equivalent. Intersection-bodies were introduced by Lutwak and played a key role in the solution of the Busemann–Petty problem. A natural geometric generalization of this problem considered by Zhang, led him to introduce one type of generalized intersection-bodies. A second type was introduced by Koldobsky, who studied a different analytic generalization of this problem. Koldobsky also studied the connection between these two types of bodies, and noted that an equivalence between these two notions would completely settle the unresolved cases in the generalized Busemann–Petty problem. We show that these classes share many identical structural properties, proving the same results using integral geometry techniques for Zhang's class and Fourier transform techniques for Koldobsky's class. Using a functional analytic approach, we give several surprising equivalent formulations for the equivalence problem, which reveal a deep connection to several fundamental problems in the integral geometry of the Grassmann manifold.     

Beitrag zur Theorie der rationalen Functionen

Ohne Zusammenfassung     

Zur Theorie zweier vielfachen Integrale

Ohne Zusammenfassung