Metadynamics Simulations Rationalise the Conformational Effects Induced by N-Methylation of RGD Cyclic Hexapeptides

Cristina Paissoni, Michela Ghitti, Laura Belvisi, Andrea Spitaleri, Giovanna Musco

Research output: Contribution to journalArticle


We combined metadynamics, docking and molecular mechanics/generalised born surface area (MM/GBSA) re-scoring methods to investigate the impact of single and multiple N-methylation on a set of RGD cyclopeptides displaying different affinity for integrin αIIbβ3. We rationalised the conformational effects induced by N-methylation and its interplay with receptor affinity, obtaining good agreement with experimental data. This approach can be exploited before entering time-consuming and expensive synthesis and binding experiments.

Original languageEnglish
Pages (from-to)14165-14170
Number of pages6
JournalChemistry - A European Journal
Issue number40
Publication statusPublished - Sep 28 2015



  • docking
  • integrin
  • metadynamics
  • methylation
  • peptides

ASJC Scopus subject areas

  • Medicine(all)

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