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Dynamics of conserved waters in human Hsp90: implications for drug design

Research Output: Contribution to journal Article Peer-review

Abstract

The flexibility of a promising protein target, human heat shock protein 90 (Hsp90), is investigated by molecular dynamics simulations. These simulations focus on: (i) the interactions between the protein and conserved water molecules; and (ii) the interactions of the ligand PU3, the conserved water molecules and the protein. This is followed by a virtual screening docking study of the PU3 family of compounds and Hsp90 incorporating several conserved water molecules.

Publication Information

Output type

Research Output: Contribution to journal Article Peer-review

Original language

English

Pages from-to (Number of pages)

Pages S199-205

Journal (Volume, Issue Number)

Journal of the Royal Society Interface (Volume 5, Issue s3)

Publication milestones

  • Published - 06/12/2008

Publication status

Published - 06/12/2008

ISSN

1742-5662

External Publication IDs

  • handle.net: 10547/228914
  • Scopus: 58749097645

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