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You searched for +publisher:"University of Texas – Austin" +contributor:("Florin, Ernst L"). One record found.

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University of Texas – Austin

1. Satija, Rohit. Understanding structural transitions and dynamics in biomolecules at a single molecule level.

Degree: PhD, Cell and Molecular Biology, 2020, University of Texas – Austin

Transition paths are fleeting events when a molecule crosses a barrier separating stable configurational basins. Recent advances in single molecule experiments, including optical tweezers-based force spectroscopy and FRET-based techniques, and data analysis methods have allowed detection of various statistical properties of transition paths. These observations have highlighted an important limitation in their current theoretical interpretation – a model of diffusive dynamics of the reaction coordinate along a one-dimensional free energy landscape is often unable to account for measurements of transition path time distributions in single molecule experiments. Here, we report similar observations in a long all-atom simulation of a small fast folding protein that exhibits multiple folding and unfolding transitions. Specifically, we discovered that the distribution of transition path times in this case is much broader than the prediction of the one-dimensional diffusion model. Moreover, direct analysis of the dynamics of the reaction coordinate in this simulation as well as in several other polypeptide simulations revealed that those dynamics are not diffusive, but subdiffusive. To explain these observations, we developed and tested several non-Markovian models, which include memory effects in the dynamics of the reaction coordinate in the form of time-dependent transport coefficients. We invented a novel technique, based on an overdamped generalized Langevin equation, to extract conformational memory directly from one-dimensional trajectories in single molecule experiments and simulations. Finally, we tested our theories on loop formation kinetics in intrinsically disordered proteins and found that, while mean first passage times to loop closure are well described by both one-dimensional diffusion and generalized Langevin equation, neither of them can capture long-time tails observed in distributions of transition path times in all-atom simulations. Advisors/Committee Members: Makarov, Dmitrii E. (advisor), Elber, Ron (committee member), Russell, Rick (committee member), Ren, Pengyu (committee member), Florin, Ernst L (committee member).

Subjects/Keywords: Theoretical chemical physics; Reaction dynamics; Kinetics; Transition path time; Single molecule force spectroscopy; FRET; Subdiffusion; Non-Markovian models; Memory kernel; Loop closure; Protein folding

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6th Edition):

Satija, R. (2020). Understanding structural transitions and dynamics in biomolecules at a single molecule level. (Doctoral Dissertation). University of Texas – Austin. Retrieved from http://dx.doi.org/10.26153/tsw/9031

Chicago Manual of Style (16th Edition):

Satija, Rohit. “Understanding structural transitions and dynamics in biomolecules at a single molecule level.” 2020. Doctoral Dissertation, University of Texas – Austin. Accessed October 28, 2020. http://dx.doi.org/10.26153/tsw/9031.

MLA Handbook (7th Edition):

Satija, Rohit. “Understanding structural transitions and dynamics in biomolecules at a single molecule level.” 2020. Web. 28 Oct 2020.

Vancouver:

Satija R. Understanding structural transitions and dynamics in biomolecules at a single molecule level. [Internet] [Doctoral dissertation]. University of Texas – Austin; 2020. [cited 2020 Oct 28]. Available from: http://dx.doi.org/10.26153/tsw/9031.

Council of Science Editors:

Satija R. Understanding structural transitions and dynamics in biomolecules at a single molecule level. [Doctoral Dissertation]. University of Texas – Austin; 2020. Available from: http://dx.doi.org/10.26153/tsw/9031

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