title: Use of metadynamics in the design of isoDGR-based αvβ3 antagonists to fine-tune the conformational ensemble.
authors.affiliation: Dulbecco Telethon Institute, Biomolecular NMR Laboratory c/o Center of Genomic and Bioinformatics, S. Raffaele Scientific Institute via Olgettina 58, 20132 Milan, Italy.
authors.forename: Andrea
authors.initials: A
authors.lastname: Spitaleri
authors.forename: Michela
authors.initials: M
authors.lastname: Ghitti
authors.forename: Silvia
authors.initials: S
authors.lastname: Mari
authors.forename: Luca
authors.initials: L
authors.lastname: Alberici
authors.forename: Catia
authors.initials: C
authors.lastname: Traversari
authors.forename: Gian-Paolo
authors.initials: GP
authors.lastname: Rizzardi
authors.forename: Giovanna
authors.initials: G
authors.lastname: Musco
mesh_terms: D000595:Amino Acid Sequence; D015195:Drug Design; D039302:Integrin alphaVbeta3 / Q000037:antagonists & inhibitors* / Q000378:metabolism; D007536:Isomerism; D009682:Magnetic Resonance Spectroscopy; D056004:Molecular Dynamics Simulation; D010455:Peptides / Q000737:chemistry*; D011485:Protein Binding
chemical_list: D039302:Integrin alphaVbeta3; D010455:Peptides