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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 9 of 9 for “"coarse grained simulations"”.
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Understanding In Vitro Amyloid Formation and Inhibition Using Coarse-Grained Simulations.
North Carolina State University Theses Chemical Engineering.
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Coarse-grained simulations to predict structure and properties of polymer nanocomposites
… this contribution, we develop (1) an equilibrium coarse-graining method to predict nanoparticle dispersion in a polymer melt, (2) a dynamic coarse-graining method to predict rheological properties of polymer-nanoparticle melt mixtures, and (3) a numerical approach that includes interfacial layer …
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Addition of flexible linkers to GPU-accelerated coarse-grained simulations of protein-protein docking
… which can be used to reduce the cost of such simulations include the use of coarse-grained models and parallelisation of the code. Parallelisation has recently been made more accessible by the advent of Graphics Processing Units (GPUs), a consumer technology which has become an affordable …
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Investigating Poloidal Bias in DNA Minicircles and Overhang influence on DNA Dehybridization
… Our findings were further corroborated by coarse-grained simulations. The second investigation probes the effects of overhangs on the dehybridization kinetics of a DNA probe. Using single-molecule fluorescence resonance energy transfer, we found that the terminal base of the overhang can …
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The Conformational Dynamics of the Polymorphic Amyloid β Protofilaments
… we obtained the most likely conformations, we coarse-grained the protofilament. Coarse-grained simulations greatly reduced the number of degrees of freedom, and thus the computational cost of the simulations.|With the coarse-grained conformations, we performed molecular dynamics simulations to …
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Effect of composite elements on the mechanics of biopolymer networks
… added components on biopolymer networks using coarse-grained simulations of fiber networks. First, we analyze the impact of the incompressible properties of hyaluronic acid, a polysaccharide embedded in collagen networks by studying how it contributes to a synergistic effect in stiffness of …
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Polymers and colloids in flows : from dynamics to self-healing
… polymer-colloid mixtures in flows using computer simulations. A special motivation comes from the blood clotting process. Our blood is a complex uid made of polymeric proteins and colloid-like cells. Controlled by ow, a blood-clotting protein (the so-called von Willebrand factor or vWF) can change …
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Accelerator-based look-up table for coarse-grained molecular dynamics computations
… protein folding remains out reach for atomistic simulations. The consensus view amongst computational chemists and biologists is that the development of a coarse-grained (CG) MD package will make the long timescales required for protein folding simulations possible. The shortcoming of this method …