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Use of Metadynamics in the Design of isoDGR‐Based αvβ3 Antagonists To Fine‐Tune the Conformational Ensemble
Author(s) -
Spitaleri Andrea,
Ghitti Michela,
Mari Silvia,
Alberici Luca,
Traversari Catia,
Rizzardi GianPaolo,
Musco Giovanna
Publication year - 2011
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201007091
Subject(s) - metadynamics , computer science , rational design , docking (animal) , chemistry , computational biology , nanotechnology , molecular dynamics , computational chemistry , materials science , medicine , biology , nursing
A pretty pair : Metadynamics/docking proved itself as an innovative technique combination to improve the rational design of diagnostic and therapeutic agents based on the isoDGR motif (see picture; FES=free‐energy surface). The coupling of these techniques might be exploited for other ligand–receptor systems following the identification of appropriate collective variables for the characterization of ligand conformational ensembles.