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.
Results
Showing 1 to 9 of 9 for “"Computational biophysics"”.
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Dynamic Parallelism in GPU Optimized Barnes Hut Trees for Molecular Dynamics Simulations
… disciplines. One of the leading fields is computational biophysics where molecular dynamics (MD) simulations provide microscopic resolution details of how biomolecules move, fold, and assemble into intricate complexes that perform biological functions. However, it still remains a challenge …
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Computational investigation of membrane proteins across species and functional classes
… Together, these studies demonstrate how computational biophysics can overcome long-standing barriers in membrane protein research by enabling atomic-scale resolution of lipid–protein coupling, rare conformational transitions, and catalytic processes inaccessible to experiment alone, …
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Opportunities for the deep neural network method of solving partial differential equations in the computational study of biomolecules driven through periodic geometries
… exhibiting these challenging features abound in computational biophysics, and this thesis presents recent efforts to adapt the neural network method for use in this _eld. The investigations in this thesis center on models of biomolecular motion in periodic geometries. Such models arise, for …
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Modeling and simulation of the equilibrium and nonequilibrium dynamics of DNA
… this model, we have been able to get around the computational effort involved in carrying out all-atom molecular dynamics simulations while obtaining results and predictions for structural changes that occur at functionally relevant length and time scales. This dissertation highlights some of my …
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Investigation of structural dynamics and the function of membrane proteins with computational techniques
… the power of concerted structural biology and computational biophysics to unravel the alter-ego of a transporter.We were able to uncover, for the first time, how a transporter develops an ion channel property right in the middle of its transport cycle. Finally, the section on neurotransmitter …
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The Relationship Between DNA's Physical Properties and the DNA Molecule's Harmonic Signature, and Related Motion in Water--A Computational Investigation
This research investigates through computational methods whether the physical properties of DNA contribute to its harmonic signature, the uniqueness of that signature if present, and motion of the DNA molecule in water. When DNA is solvated in water at normal 'room temperature', it experiences a …
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Computational investigation of early events in plant growth signaling
… coreceptors, BRI1 and BAK1, we use a number of computational methods grounded in molecular dynamics simulations with the goal of understanding the physical mechanisms of brassinosteroid-induced BRI1-BAK1 association and activation. First, we examine the brassinosteroid-induced association of the …
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COMPUTATIONAL MULTISCALE INVESTIGATIONS OF BIOLOGICAL MOLECULES
… (MD) simulations have emerged as a powerful computational tool to bridge this gap, enabling the study of biological systems at an atomistic resolution. My Ph.D. thesis aims to delve into the realm of multiscale MD simulations to unravel the dynamic landscape of proteins and RNA, shedding …
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A Highly Charged Topic: Intrinsically Disordered Proteins and Protein pKa Values
Intrinsically disordered proteins (IDPs) are known not only for their roles in disease but also for their conformational flexibility, which makes them elusive for experimentation. We consider the role played by theory and simulation in resolving important questions pertaining to IDP structure and …