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Wiley, Angewandte Chemie, 8(123), p. 1872-1876, 2011

DOI: 10.1002/ange.201007091

Wiley, Angewandte Chemie International Edition, 8(50), p. 1832-1836

DOI: 10.1002/anie.201007091

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Use of Metadynamics in the Design of isoDGR-Based αvβ3 Antagonists To Fine-Tune the Conformational Ensemble

Journal article published in 2011 by Andrea Spitaleri ORCID, Michela Ghitti, Silvia Mari, Luca Alberici, Catia Traversari, Gian-Paolo Rizzardi, Giovanna Musco
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This paper is available in a repository.

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Abstract

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.