Elucidation of the binding mechanism of renin using a wide array of computational techniques and biological assays.

Abstract

We investigate the binding mechanism in renin complexes, involving three drugs (remikiren, zankiren and enalkiren) and one lead compound, which was selected after screening the ZINC database. For this purpose, we used ab initio methods (the effective fragment potential, the variational perturbation theory, the energy decomposition analysis, the atoms-in… (More)
DOI: 10.1016/j.jmgm.2015.09.015

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