Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 5 of 5 for “"Markov state model"”.
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Molecular Dynamics Investigation of the Thermodynamics of Nanoscale Droplets and Kinetics of Weakly Correlated Systems
… weak longtime correlation is studied using a model system that contains a driven atom at liquid density under strong thermal fluctuations. The force that drives the tagged particle is about 1% the average random force experienced by the particle. The tagged particle is allowed to assume a …
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Probing Nucleation Mechanisms of Gas Hydrates via Molecular Simulations
… Molecular Dynamic (MD) simulations along with Markov State Models (MSMs). The investigation of the nucleation behavior of mixed CH<sub>4</sub>/H<sub>2</sub>S hydrates within bulk aqueous solutions reveals the roles of different guest species in the hydrate formation process and the impacts of …
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Efficient sampling of protein conformational dynamics and prediction of mutation effects.
… elucidate the kinetics of molecular simulations, Markov State Models (MSMs) have proven their ability to extract both kinetic and thermodynamic properties of long-timescale motions using ensembles of shorter MD simulation trajectories. In this dissertation, we have implemented an MSM path-entropy …
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Molecular mechanism of ligand induced regulation of cannabinoid receptors
Submission published under a 24 month embargo labeled 'Closed Access', the embargo will last until 2025-12-01
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Computational investigation of molecular recognition in plant hormone signal transduction
… MD simulations (aggregate 1.06 milliseconds) and Markov state model analysis, I have elucidated the molecular basis for the binding of the seven major classes of plant hormones to their receptors and the subsequent activation of plant receptors. I have reported the free energy landscapes that …