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

Angew Chem Int Ed Engl. 2011 Feb 18;50(8):1832-6. doi: 10.1002/anie.201007091. Epub 2011 Jan 18.
No abstract available

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Amino Acid Sequence
  • Drug Design
  • Integrin alphaVbeta3 / antagonists & inhibitors*
  • Integrin alphaVbeta3 / metabolism
  • Isomerism
  • Magnetic Resonance Spectroscopy
  • Molecular Dynamics Simulation
  • Peptides / chemistry*
  • Protein Binding

Substances

  • Integrin alphaVbeta3
  • Peptides