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

Angewandte Chemie - International Edition

Volumn 50, Issue 8, 2011, Pages 1832-1836

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

^a DULBECCO TELETHON INSTITUTE   (Italy)

^b MOLMED S P A   (Italy)

Author keywords

conformational sampling; drug design; metadynamics; molecular dynamics; receptor ligand interactions

Indexed keywords

COLLECTIVE VARIABLES; CONFORMATIONAL ENSEMBLE; CONFORMATIONAL SAMPLING; DRUG DESIGN; FREE ENERGY SURFACE; LIGAND-RECEPTOR SYSTEM; METADYNAMICS; RATIONAL DESIGN; RECEPTOR-LIGAND INTERACTIONS; THERAPEUTIC AGENTS;

DESIGN; DRUG INTERACTIONS; LIGANDS;

MOLECULAR DYNAMICS;

PEPTIDE; VITRONECTIN RECEPTOR;

AMINO ACID SEQUENCE; ARTICLE; CHEMISTRY; DRUG ANTAGONISM; DRUG DESIGN; ISOMERISM; METABOLISM; MOLECULAR DYNAMICS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PROTEIN BINDING;

AMINO ACID SEQUENCE; DRUG DESIGN; INTEGRIN ALPHAVBETA3; ISOMERISM; MAGNETIC RESONANCE SPECTROSCOPY; MOLECULAR DYNAMICS SIMULATION; PEPTIDES; PROTEIN BINDING;

EID: 79951801135     PISSN: 14337851     EISSN: 15213773     Source Type: Journal    
DOI: 10.1002/anie.201007091     Document Type: Article

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