Pharmaceuticals 2012, 5(9), 944-962; doi:10.3390/ph5090944
Review

Molecular Dynamics Simulations of Hsp90 with an Eye to Inhibitor Design

Institute of Molecular Recognition Chemistry, CNR, via Mario Bianco 9, 20131 Milano, Italy
* Author to whom correspondence should be addressed.
Received: 5 July 2012; in revised form: 28 August 2012 / Accepted: 31 August 2012 / Published: 10 September 2012
(This article belongs to the Special Issue Hsp90 Inhibitors)
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Abstract: 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.
Keywords: drug design; dynamic drug discovery; Hsp90; inhibitors; allostery; binding; molecular dynamics; simulations

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MDPI and ACS Style

Moroni, E.; Morra, G.; Colombo, G. Molecular Dynamics Simulations of Hsp90 with an Eye to Inhibitor Design. Pharmaceuticals 2012, 5, 944-962.

AMA Style

Moroni E, Morra G, Colombo G. Molecular Dynamics Simulations of Hsp90 with an Eye to Inhibitor Design. Pharmaceuticals. 2012; 5(9):944-962.

Chicago/Turabian Style

Moroni, Elisabetta; Morra, Giulia; Colombo, Giorgio. 2012. "Molecular Dynamics Simulations of Hsp90 with an Eye to Inhibitor Design." Pharmaceuticals 5, no. 9: 944-962.

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