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.
Use of metadynamics in the design of isoDGR-based αvβ3 antagonists to fine-tune the conformational ensemble / A. Spitaleri, M. Ghitti, S. Mari, L. Alberici, C. Traversari, G.-. Rizzardi, G. Musco. - In: ANGEWANDTE CHEMIE. INTERNATIONAL EDITION. - ISSN 1433-7851. - 50:8(2011), pp. 1832-1836. [10.1002/anie.201007091]
Use of metadynamics in the design of isoDGR-based αvβ3 antagonists to fine-tune the conformational ensemble
A. SpitaleriPrimo
;
2011
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.
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