Use of Metadynamics in the Design of isoDGR-Based αvβ3 Antagonists To Fine-Tune the Conformational Ensemble

Amide-to-Ester Substitution Allows Fine-Tuning of the Cyclopeptide Conformational Ensemble

(2010) Tommaso Cupido et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Conformational Control of Integrin-Subtype Selectivity in isoDGR Peptide Motifs: A Biological Switch

(2010) Andreas O. Frank et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

2D TR-NOESY Experiments Interrogate and Rank Ligand-Receptor Interactions in Living Human Cancer Cells

(2010) Silvia Mari et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Synthesis and in vivo evaluation of Tc-99m-labeled cyclic CisoDGRC peptide conjugates for targeting αvβ3 integrin expression

(2010) Gopal Pathuri et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Critical Role of Flanking Residues in NGR-to-isoDGR Transition and CD13/Integrin Receptor Switching

(2010) Flavio Curnis et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Metadynamics modelling of the solvent effect on primary hydroxyl rotamer equilibria in hexopyranosides

(2009) Vojtěch Spiwok et al.   CARBOHYDRATE RESEARCH

The neovasculature homing motif NGR: more than meets the eye

(2008) A. Corti et al.   BLOOD

Computational techniques for efficient conformational sampling of proteins

(2008) Adam Liwo et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

Molecular simulation as an aid to experimentalists

(2008) Wilfred F van Gunsteren et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

Structural Basis for the Interaction ofisoDGR with the RGD-binding Site of αvβ3 Integrin

(2008) Andrea Spitaleri et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method

(2008) Alessandro Barducci et al.   PHYSICAL REVIEW LETTERS

Metadynamics: a method to simulate rare events and reconstruct the free energy in biophysics, chemistry and material science

(2008) Alessandro Laio et al.   REPORTS ON PROGRESS IN PHYSICS