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Title:Computational Investigations of Cellular Functions: Three Cases on Membrane Morphogenesis, Organization and Assembly of a Multi-Protein Complex, and the Molecular Origin of Muscle Elasticity
Author(s):Hsin, Ya-Chieh
Doctoral Committee Chair(s):Aksimentiev, Aleksei; Schulten, Klaus
Department / Program:Physics
Degree Granting Institution:University of Illinois at Urbana-Champaign
Subject(s):Biology, Cell
Abstract:Titin is a mechanical protein that protects muscle from overstretching by producing a restoring force when a muscle fiber is extended beyond its normal length. Force spectroscopy studies have shown that titin exhibits several regimes of elasticity. Disordered segments bring about a soft, entropic spring-type elasticity; secondary structures of titins immunoglobulin-like (Ig-) and fibronectin type III-like (FN-III) domains provide a stiff elasticity. We demonstrated that titin exhibits a third type of elasticity due to tertiary structure and involving domain-domain interaction and reorganization along the titin chain. Through simulations employing equilibrium molecular dynamics, steered molecular dynamics, and free-energy calculations, the mechanical properties of a six-Ig domain of titin (I65-I70), for which a crystallographic structure is available, were investigated. The results reveal a soft tertiary structure elasticity. A remarkably accurate statistical mechanical description for this elasticity is derived and applied. Simulations studied also the stiff, secondary structure elasticity of the I65-I70 chain due to the unraveling of its domains and revealed how force propagates along the chain during the secondary structure elasticity response.
Issue Date:2010
Description:89 p.
Thesis (Ph.D.)--University of Illinois at Urbana-Champaign, 2010.
Other Identifier(s):(MiAaPQ)AAI3452176
Date Available in IDEALS:2015-09-25
Date Deposited:2010

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