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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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A Novel Class of Common Docking Domain Inhibitors That Prevent ERK2 Activation and Substrate Phosphorylation
Abstract not provided
Structures of chaperone-substrate complexes docked onto the export gate in a type III secretion system
The flagellum and the injectisome enable bacterial locomotion and pathogenesis, respectively. These nanomachines assemble and function using a type III secretion system (T3SS). Exported proteins are delivered to the export apparatus by dedicated cytoplasmic chaperones for their transport through the membrane. The structural and mechanistic basis of this process is poorly understood. Here we report the structures of two ternary complexes among flagellar chaperones (FliT and FliS), protein substrates (the filament-capping FliD and flagellin FliC), and the export gate platform protein FlhA. The substrates do not interact directly with FlhA; however, they are required to induce a binding-competent conformation to the chaperone that exposes the recognition motif featuring a highly conserved sequence recognized by FlhA. The structural data reveal the recognition signal in a class of T3SS proteins and provide new insight into the assembly of key protein complexes at the export gate.
Structures of the [sigma subscript 2] receptor enable docking for bioactive ligand discovery
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Hydrogen Bonding to the Substrate Is Not Required for Rieske Iron-Sulfur Protein Docking to the Quinol Oxidation Site of Complex III
Abstract not provided
A Shared Docking Motif in TRF1 and TRF2 Used for Differential Recruitment of Telomeric Proteins
Abstract not provided
SARS-CoV2 Docking MLMol Benchmark Dataset
Processing a subset of the molecules dataset, described here: https://doi.ccs.ornl.gov/ui/doi/348 to be used for a Language Model Benchmark.
SARS-CoV2 Docking Dataset for MLMol Language Model (50M)
This is a processed molecular dataset from this https://doi.ccs.ornl.gov/ui/doi/348 adding up to 50M molecules for the training and 486K molecules for the validation. Instructions on how to use/run/train this dataset can be found here: https://code.ornl.gov/candle/mlmol
Adverse Drug Reaction Prediction Using Scores Produced by Large-Scale Drug-Protein Target Docking on High-Performance Computing Machines
Abstract not provided
Competitive docking model for prediction of the human nicotinic acetylcholine receptor α7 binding of tobacco constituents
The detrimental health effects associated with tobacco use constitute a major public health concern. The addiction associated with nicotine found in tobacco products has led to difficulty in quitting among users. Nicotinic acetylcholine receptors (nAChRs) are the targets of nicotine and are responsible for addiction to tobacco products. However, it is unknown if the other >8000 tobacco constituents are addictive. Since it is time-consuming and costly to experimentally assess addictive potential of such larger number of chemicals, computationally predicting human nAChRs binding is important for in silico evaluation of addiction potential of tobacco constituents and needs structures of human nAChRs. Therefore, we constructed three dimensional structures of the ligand binding domain of human nAChR α7 subtype and then developed a predictive model based on the constructed structures to predict human nAChR α7 binding activity of tobacco constituents. The predictive model correctly predicted 11 out of 12 test compounds to be binders of nAChR α7. The model is a useful tool for high-throughput screening of potential addictive tobacco constituents. These results could inform regulatory science research by providing a new validated predictive tool using cutting-edge computational methodology to high throughput screen tobacco additives and constituents for their binding interaction with the human α7 nicotinic receptor. The tool represents a prediction model capable of screening thousands of chemicals found in tobacco products for addiction potential, which improves the understanding of the potential effects of additives.
Source code modifications to recognize ships docked in a port
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Module-Integrated Power Converters Based on Universal Dock
Solar power installations using alternating current photovoltaic (ACPV) modules have significant cost and performance advantages over systems using conventional solar modules and string inverters. ACPV modules have improved energy harvest due to module-level power point tracking and redundancy. More importantly, ACPV modules are easier and cheaper to install, lowering the total installed cost, indirect costs, and barriers to market entry. Furthermore, ACPV modules have communications and data logging capability, yielding module-level telemetry data that is useful in site diagnostics and other data applications. The products of these efforts were threefold. First, an advanced microinverter power topology was developed, modeled, simulated, and tested. Second, new microinverter enclosure concepts were developed and tested. Third, a new ACPV module prototype was constructed, combining the power topology and the enclosure concepts. SolarBridge filed for patents in each of these areas and is transitioning the project from a concept phase to full development.
Delivering HPC Systems to 132 Dock
The intention of this document is to provide the subcontractor with information to enable trucks delivering HPC (High Performance Computing) systems to the 03-0132, computer rooms with the information they need to do so successfully.
Rosetta Comparative Modeling and Ligand Docking for a Transcription Factor Library Design to Select Biosensor for an Anthropogenic Molecule
Abstract not provided.
Increased peptide contacts govern high affinity binding of a modified TCR whilst maintaining a native pMHC docking mode
Natural T cell receptors (TCRs) generally bind to their cognate pMHC molecules with weak affinity and fast kinetics, limiting their use as therapeutic agents. Using phage display, we have engineered a high affinity version of the A6 wild-type TCR (A6wt), specific for the human leukocyte antigen (HLA-A*0201) complexed with human T cell lymphotropic virus type 111–19 peptide (A2-Tax). Mutations in just 4 residues in the CDR3β loop region of the A6wt TCR were selected that improved binding to A2-Tax by nearly 1000-fold. Biophysical measurements of this mutant TCR (A6c134) demonstrated that the enhanced binding was derived through favorable enthalpy and a slower off-rate. The structure of the free A6c134 TCR and the A6c134/A2-Tax complex revealed a native binding mode, similar to the A6wt/A2-Tax complex. However, concordant with the more favorable binding enthalpy, the A6c134TCR made increased contacts with the Tax peptide compared with the A6wt/A2- Tax complex, demonstrating a peptide-focused mechanism for the enhanced affinity that directly involved the mutated residues in the A6c134TCR CDR3β loop. This peptide-focused enhanced TCR binding may represent an important approach for developing antigen specific high affinity TCR reagents for use in T cell based therapies.
Interaction of Local Anesthetics with KcsA K%2B Channel: Tetramer Stabiliity and Docking Simulations .
Abstract Not Provided