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 12 of 12 for “"Coarse-grained modeling"”.
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Coarse-grained modeling of the metabolism of Saccharomyces cerevisiae
Submission original under an indefinite embargo labeled 'Open Access'. The submission was exported from vireo on 2023-09-01 without embargo terms
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Understanding Chromatin Organization and Dynamics with Coarse-Grained Modeling
… within condensate environments. Computational modeling provides valuable insights into such complex biological processes. Considering the complexity of chromatin and biomolecular condensates, coarse-grained (CG) modeling is essential to achieve the biologically relevant timescales. We have …
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Coarse-grained Modeling of Protein Dynamics using Elastic Network Models
… experimentally or with all-atom simulations, coarse-grained methods, especially elastic network models (ENMs), are frequently employed. In the last years, studies on various proteins showed that ENMs reliably reproduce experimental data, despite the simplified protein representation and the …
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Coarse-grained modeling of microbial metabolism in model and non-model yeasts
Submission published under a 24 month embargo labeled 'Closed Access', the embargo will last until 2026-05-01
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Coarse-grained modeling and its application in bottlebrush block copolymer self-assembly
Submission original under an indefinite embargo labeled 'Open Access'. The submission was exported from vireo on 2023-09-01 without embargo terms
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Self-assembly of biological heteropolymers
… DNA and associated proteins. Our experiments and coarse-grained modeling suggest that attractions between heterochromatic regions are central to the separation of the active and inactive genome in nuclei. We adopt a similar strategy of coarse-grained polymer modeling in order to devise a …
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Shaping of membranes by arc-like particles
… The shaping of membranes is investigated with coarse-grained modeling and Monte Carlo simulations. In the coarse-grained model, the membrane is described as a discretized elastic surface, and the particles as segmented arcs. Concave arc-like particles, i.e. particles interacting with the …
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First-principles approach to screening multi-component metal alloys for hydrogen purification membranes
… how first principle calculations combined with coarse-grained modeling can accurately predict H2 fluxes through binary and ternary alloy membranes as a function of alloy composition, temperature and hydrogen pressures. Our methods require no experimental input apart from the knowledge of the …
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Interactions governing the self-assembly of globular protein-polymer block copolymers
… highly similar phase behavior, revealing that coarse-grained properties such as the protein shape, size, solubility, surface charge, and virial coefficient can capture the general shape of the phase diagram in nonselective solvents. Engineering greater changes in protein electrostatic …
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Efficient coarse-grained brownian dynamics simulations for dna and lipid bilayer membrane with hydrodynamic interactions
The coarse-grained molecular dynamics (CGMD) or Brownian dynamics (BD) simulation is a particle-based approach that has been applied to a wide range of biological problems that involve interactions with surrounding fluid molecules or the so-called hydrodynamic interactions (HIs). From simple …
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Conformational Dynamics of the Nuclear Pore Complex Studied With Coarse-Grained Modelling and Polarized Light Microscopy
… of the nuclear pore complex (NPC) through coarse-grained modelling and polarized-total internal reflection fluorescence (pol-TIRF) microscopy. The NPC is a large (~120 MDa in humans) macromolecular assembly that controls the flow of molecules into and out of the nucleus. The NPC is a key …
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Data-driven acceleration of molecular dynamics simulation for nanoscale fluids with coarse-grained and surrogate modeling
Submission published under a 24 month embargo labeled 'Closed Access', the embargo will last until 2027-05-01