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Metadynamics Simulations Rationalise the Conformational Effects Induced by N ‐Methylation of RGD Cyclic Hexapeptides
Author(s) -
Paissoni Cristina,
Ghitti Michela,
Belvisi Laura,
Spitaleri Andrea,
Musco Giovanna
Publication year - 2015
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201501196
Subject(s) - metadynamics , chemistry , methylation , stereochemistry , biophysics , computational chemistry , molecular dynamics , biochemistry , biology , dna
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.