Energy landscape distortions and the mechanical unfolding of proteins

¹ Case Western Reserve University

^* To whom correspondence should be addressed. E-mail: daniel.lacks{at}case.edu.

Submitted on August 27, 2004
Revised on October 5, 2004
Accepted on 15 December 2004

	Abstract

Molecular simulations and an energy landscape analysis are used to examine the stretching of a model protein. A mapping of the energy landscape shows that stretching the protein causes energy minima and energy barriers to flatten out and disappear, and new energy minima to be created. The implications of these landscape distortions depend on the timescale regime under which the protein is stretched. When the timescale for thermally activated processes is longer than the timescale of stetching, the disappearances of energy barriers provide the mechanism for protein unfolding. When the timescale for thermally activated processes is shorter than the timescale of stetching, the landscape distortions influence the stretching process by changing the number and types of energy minima that the system can exist in.

Key Words: energy landscape, mechanical unfolding, molecular simulation, protein folding

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