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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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Prion Protein—Antibody Complexes Characterized by Chromatography-Coupled Small-Angle X-Ray Scattering
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OpenRBC: A Fast Simulator of Red Blood Cells at Protein Resolution
We present OpenRBC, a coarse-grained molecular dynamics code, which is capable of performing an unprecedented in silico experiment—simulating an entire mammal red blood cell lipid bilayer and cytoskeleton as modeled by multiple millions of mesoscopic particles—using a single shared memory commodity workstation. To achieve this, we invented an adaptive spatial-searching algorithm to accelerate the computation of short-range pairwise interactions in an extremely sparse three-dimensional space. The algorithm is based on a Voronoi partitioning of the point cloud of coarse-grained particles, and is continuously updated over the course of the simulation. The algorithm enables the construction of the key spatial searching data structure in our code, i.e., a lattice-free cell list, with a time and space cost linearly proportional to the number of particles in the system. The position and the shape of the cells also adapt automatically to the local density and curvature. The code implements OpenMP parallelization and scales to hundreds of hardware threads. It outperforms a legacy simulator by almost an order of magnitude in time-to-solution and >40 times in problem size, thus providing, to our knowledge, a new platform for probing the biomechanics of red blood cells.
Integrating NMR, SAXS, and Atomistic Simulations: Structure and Dynamics of a Two-Domain Protein
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How Tim proteins differentially exploit membrane features to attain robust target sensitivity
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Evolving New Protein-Protein Interaction Specificity through Promiscuous Intermediates
Abstract not provided
Control of Synaptic Connectivity by a Network of Drosophila IgSF Cell Surface Proteins
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Akt Kinase Activation Mechanisms Revealed Using Protein Semisynthesis
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Assembly of a GPCR-G Protein Complex
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Arabidopsis Accelerated Cell Death 11, ACD11, Is a Ceramide-1-Phosphate Transfer Protein and Intermediary Regulator of Phytoceramide Levels
Abstract not provided
Conformational Selection in a Protein-Protein Interaction Revealed by Dynamic Pathway Analysis
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Pathogenic TFG Mutations Underlying Hereditary Spastic Paraplegia Impair Secretory Protein Trafficking and Axon Fasciculation
Abstract not provided
Molecular Basis of Spectral Diversity in Near-Infrared Phytochrome-Based Fluorescent Proteins
Abstract not provided
Analyzing Resistance to Design Selective Chemical Inhibitors for AAA Proteins
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Chemical activation of the cyanobacterial orange carotenoid protein
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