Use of metadynamics in the design of isoDGR-based αvβ3 antagonists to fine-tune the conformational ensemble

Andrea Spitaleri, Michela Ghitti, Silvia Mari, Luca Alberici, Catia Traversari, Gian Paolo Rizzardi, Giovanna Musco

Research output: Contribution to journalArticlepeer-review

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.

Original languageEnglish
Pages (from-to)1832-1836
Number of pages5
JournalAngewandte Chemie - International Edition
Volume50
Issue number8
DOIs
Publication statusPublished - Feb 18 2011

Keywords

  • conformational sampling
  • drug design
  • metadynamics
  • molecular dynamics
  • receptor-ligand interactions

ASJC Scopus subject areas

  • Chemistry(all)
  • Catalysis

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