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Molecular Dynamics Simulations of Hsp90 with an Eye to Inhibitor Design

Institute of Molecular Recognition Chemistry, CNR, via Mario Bianco 9, 20131 Milano, Italy
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Pharmaceuticals 2012, 5(9), 944-962; https://doi.org/10.3390/ph5090944
Received: 5 July 2012 / Revised: 28 August 2012 / Accepted: 31 August 2012 / Published: 10 September 2012
(This article belongs to the Special Issue Hsp90 Inhibitors)
Proteins carry out their functions through interactions with different partners. Dynamic conformational switching among different structural sub-states favors the adaptation to the shapes of the different partners. Such conformational changes can be determined by diverse biochemical factors, such as ligand-binding. Atomic level investigations of the mechanisms that underlie functional dynamics may provide new opportunities for the discovery of leads that target disease-related proteins. In this review, we report our views and approaches on the development of novel and accurate physical-chemistry-based models for the characterization of the salient aspects of the ligand-regulated dynamics of Hsp90, and on the exploitation of such new knowledge for the rational discovery of inhibitors of the chaperone. View Full-Text
Keywords: drug design; dynamic drug discovery; Hsp90; inhibitors; allostery; binding; molecular dynamics; simulations drug design; dynamic drug discovery; Hsp90; inhibitors; allostery; binding; molecular dynamics; simulations
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Moroni, E.; Morra, G.; Colombo, G. Molecular Dynamics Simulations of Hsp90 with an Eye to Inhibitor Design. Pharmaceuticals 2012, 5, 944-962.

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