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Disputation Richard Schwarzl

16.07.2021 | 16:30
Thema der Dissertation: Elasticity of Proteins and Polymers from Molecular Dynamics Simulations
Abstract: The functions of biomolecules are often linked to conformational changes on a molecular level. Force is a key factor in driving these conformational changes. Atomic force spectroscopy is commonly used to quantify the force response of individual molecules along a single reaction coordinate. Computational studies can elucidate unfolding mechanisms on an atomistic scale. Using molecular dynamics simulations in explicit water, I investigated different homopeptides. From the simulations, parameters relevant for a full model description, which employs the inhomogeneous partially rotating chain, are derived. A full description of the force-extension by a single heuristic formula is given at the end, including the force-dependent stretching of the contour length. I also present simulation results on a coiled coil linker, which is a common motif in signal transduction. By means of linear response functions, I analyze three different relative motions and quantify their suitably for signal transduction by calculating their respective transfer functions.

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16.07.2021 | 16:30