Wiley, Angewandte Chemie, 8(123), p. 1872-1876, 2011
Wiley, Angewandte Chemie International Edition, 8(50), p. 1832-1836
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A pretty pair: Metadynamics/docking proved itself as an innovative technique combination to improve the rational design of diagnostic and therapeutic agents based on the isoDGR motif (see picture; FES=free-energy surface). The coupling of these techniques might be exploited for other ligand-receptor systems following the identification of appropriate collective variables for the characterization of ligand conformational ensembles.