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Showing 1 to 20 of 108 for “"computational investigation"”.
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Computational investigation of pathogen evolution
Pathogen genomes, especially those of viruses, often change rapidly. Changes in pathogen genomes may have important functional implications, for example by altering adaptation to the host or conferring drug resistance. Accumulated genomic changes, many of which are functionally neutral, also serve …
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Computational Investigation of Lymphatic Valves and Vessels
… Boltzmann method and lattice spring model, we computationally investigate the role of lymphatic valve and vessel properties on lymphatic pumping. First, the effect of lymphatic valve properties such as valve aspect ratio and bending stiffness on pumping performance is investigated with a rigid …
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Computational investigation of protein translocation and membrane insertion
"The protein-conducting channel, or translocon, is an evolutionarily conserved complex which allows nascent proteins to cross a cellular membrane or integrate into it, typically in concert with a bound partner (e.g ., the ribosome). The crystal structure of an archaeal translocon, the SecY complex, …
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3-D Computational Investigation of Viscoelastic Biofilms using GPUs
<p>A biofilm is a slimy colony of bacteria and the materials they secrete, collectively called “extracellular polymeric substances (EPS)”. The EPS consists mostly of bio-polymers, which cross link into a network that behave viscoelastically under deformation. We propose a single-fluid …
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Computational Investigation of Spin Traps Using Hybrid Solvation Models.
… analogues have been used as spin traps for the investigation of free radicals in biological systems. Theoretical work on these molecules suggests that there are important differences in their properties between biological systems and isolated molecules in the gas phase, most likely resulting …
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Computational investigation of light harvesting in purple photosynthetic bacteria
Purple photosynthetic bacteria achieve remarkably high light harvesting efficiency, thus reconciling multiple competing processes in the chromatophore. The first step in photosynthesis is the capture and transport of light energy in the form of short-lived electronic excitation called excitons. …
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Computational investigation of membrane-associated phenomena and viral proteins
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 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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A computational investigation of nucleation processes in organic crystals
… model compound, terephthalic acid, is chosen for computational studies because it is similar in size to a small molecule therapeutic and exhibits a common bonding motif for organic crystals. Using aimless shooting and likelihood maximization, the mechanism of the solid state polymorph …
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Computational Investigation of Impingement Cooling for Regeneratively Cooled Rocket Nozzles
… model my Martin (1977) is compared to a computational fluid dynamics (CFD) model designed for single and round nozzle (SRN) jet impingement with conjugate heat transfer (CHT) analysis. The CHT analysis is utilized to investigate the resulting surface temperatures in the presence of …
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Computational Investigation of Ethanol and Bifuel Feasibility in Solstice Engine
… engine power and efficiency. Three dimensional computational simulation is used to investigate the feasibility of ethanol and gasoline-ethanol mixtures as a fuel over varying compression ratios in a GDI engine. ANSYS Workbench is used to build a dynamic mesh of the varying compression ratio …
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An Experimental and Computational Investigation of Methane /Air Partial Oxidation
Tier III was a computational modeling effort in which two kinetic mechanisms were used to link experimental observables to kinetic and system contributions. A model using a plug flow reactor with variable heat transfer along the length was constructed and analyzed using CanteraRTM. Modeling …
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Computational Investigation of Protein-Membrane Systems Involved in Cellular Trafficking
"Living cells are enclosed by lipid membranes, and the inside of a cell is also subdivided into different functionally distinct membrane-bound compartments. To overcome the barrier the membranes pose for cellular trafficking between the outside and the inside, or between different compartments of …
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Computational investigation of flahover mechanisms using fire dynamics simulator (fds)
… height and ventilation configuration. The computational domain used for this analysis was a 2.4 x 2.4 x 2.4 m3 cube with a seating chair, table and carpet with a ventilation opening centered in one wall. The results indicated that the FDS-generated flashover criteria of a radiative heat …
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Experimental and computational investigation of combustion phenomena in mesoscale ducts
Experimental and computational investigations of the flame phenomenology in mesoscale tubes were performed. Particular emphasis was given to oscillating flames, a phenomenon in which a flame front undergoes a periodic cycle of upstream propagation, extinction, and downstream re-ignition. Fuel-rich …
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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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