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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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At least 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Modeling receptor flexibility in the structure-based design of KRAS G12C inhibitors

KRAS has long been referred to as an ‘undruggable’ target due to its high affinity for its cognate ligands (GDP and GTP) and its lack of readily exploited allosteric binding pockets. Recent progress in the development of covalent inhibitors of KRAS G12C has revealed that occupancy of an allosteric binding site located between the α3-helix and switch-II loop of KRAS G12C —sometimes referred to as the ‘switch-II pocket’—holds great potential in the design of direct inhibitors of KRAS G12C . In studying diverse switch-II pocket binders during the development of sotorasib (AMG 510), the first FDA-approved inhibitor of KRAS G12C , we found the dramatic conformational flexibility of the switch-II pocket posing significant challenges toward the structure-based design of inhibitors. Here, we present our computational approaches for dealing with receptor flexibility in the prediction of ligand binding pose and binding affinity. For binding pose prediction, we modified the covalent docking program CovDock to allow for protein conformational mobility. This new docking approach, termed as FlexCovDock, improves success rates from 55 to 89% for binding pose prediction on a dataset of 10 cross-docking cases and has been prospectively validated across diverse ligand chemotypes. For binding affinity prediction, we found standard free energy perturbation (FEP) methods could not adequately handle the significant conformational change of the switch-II loop. We developed a new computational strategy to accelerate conformational transitions through the use of targeted protein mutations. Using this methodology, the mean unsigned error (MUE) of binding affinity prediction were reduced from 1.44 to 0.89 kcal/mol on a set of 14 compounds. These approaches were of significant use in facilitating the structure-based design of KRAS G12C inhibitors and are anticipated to be of further use in the design of covalent (and noncovalent) inhibitors of other conformationally labile protein targets.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Role of local atomic short-range order distribution in alloys: Why it matters in Si-Ge-Sn alloys

Short-range order (SRO) in alloys refers to deviations from a perfectly random distribution of atoms in lattice sites within a short distance. Conventionally, the degree of the deviations has been quantified using an average SRO parameter, but such a coarse-grained description does not reflect how the deviations occur at a finer level. Here we show the distribution of the local atomic SRO parameter, which describes the occurring frequency of a local structural motif, carries the crucial information for both structures and properties in Si-Ge-Sn alloy system. Here this is demonstrated through the fact that distinct SRO structures can exhibit the same average SRO parameter but very different distributions and disparate electronic structures. By deliberately creating special structures that explicitly match the structural information at different levels, we show the distribution of local atomic SRO parameters contain critical structural features that are missing in the average SRO parameter but can substantially contribute to material’s properties. Our finding thus calls for the need for considering the finer structural details to effectively describe alloys’ structures and properties.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Quantifying the Temperature Dependence of the Multi-Species, Multi-Reaction Model: Part II. Estimation of Entropy Coefficient for Meso-Carbon Micro-Bead Graphite

In Part 1 of this paper, the temperature impact on the Multi-Species, Multi Reaction (MSMR) model was studied. This was accomplished by acquiring data from slow rate lithiation and delithiation of a meso-carbon micro-bead (MCMB) graphite. Through this analysis, the temperature impact on the total fraction of available host sites in a particular MSMR gallery (X j ), the impact on the reference potential (U$^o_j$), and the impact on the parameter detailing the deviation from Nernstian behavior (ω j ) was determined. Here, the intercalation material is discussed, compared to traditional methods of acquiring the entropy coefficient, and comparison is made to previous mathematical estimates. Some of the challenges in using temperature dependent constant rate charge and discharge data as compared to the potentiodynamic entropy coefficient calculation method are also discussed, and a recommendation for future applications is proposed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Quantifying the Temperature Dependence of the Multi-Species, Multi-Reaction Model. Part 1: Parameterization for a Meso-Carbon Micro-Bead Graphite

In this work, the temperature impact on the Multi-Species, Multi-Reaction (MSMR) model is studied. This is accomplished by acquiring data from slow rate lithiation and delithiation of a meso-carbon micro-bead (MCMB) graphite. The MSMR model is used to simulate linear-sweep voltammetry data of a porous electrode composed of graphite, and because the electrode is close to a state of dynamic equilibrium, the peaks in the differential voltage spectroscopy plot can be analyzed. Through this analysis, the temperature impact on the total fraction of available host sites in a particular MSMR gallery (X j ), the impact on the reference potential (U° j ), and the impact on the parameter detailing the deviation from Nernstian behavior ( ω j ) can be found. This is the first time the temperature dependence of the MSMR parameters have been experimentally analyzed. In Part 2, the impact of the temperature dependence of the MSMR parameters on the entropy coefficient of an intercalation material will be studied.

Paul, Abigail (ORCID:0000000172892069)↗
DOE OSTI2023

Community Based Data of Potentiometric Titration of Iron Oxides: Ferrihydrite (HFO), Goethite, Hematite, Magnetite

This data release includes experimental data of potentiometric titration for iron oxides. The data in the provided .csv files is not our own experimental data but have been compiled from the multiple literature sources. The master database is L-SCIE (LLNL Surface Complexation/Ion Exchange) database, and the provided .csv files are extracted data from L-SCIE. The .csv files were obtained by using the Lawrence Livermore National Laboratory Surface Complexation Database Converter (SCDC) code written in the R programming language (free licensing available at https://ipo.llnl.gov/technologies/software/llnl-surface-complexation-database-converter-scdc).The released data was used for developing a comprehensive community data-driven surface complexation modeling (SCM) framework for simulating potentiometric titration of mineral surfaces. Compiled community data for ferrihydrite, goethite, hematite, and magnetite are fit to produce representative protolysis constants that can reproduce potentiometric titration data collected from multiple literature sources.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Lidar

The 10-min wind statistics from ground-based Galion lidar at the NANT site were calculated using the Sathe et al., 2015, paper in the references.

17 WIND ENERGY↗
DOE OSTI2024

Lidar

The 10-min wind statistics from ground-based Galion lidar at the NANT site were calculated using the Sathe et al., 2015, paper in the references.

17 WIND ENERGY↗
NASA NTRS1977

Subsystem design package for the on-site monitor at solar heating and cooling sites

The on-site monitor is a portable device which can be easily connected to a Site Data Acquisition Subsystem to allow readouts of realtime sensor data in voltage or engineering units at instrumented solar heating and cooling sites. The design package consists of the performance specification, performance requirements cross reference, and the acceptance test procedure.

Source record↗
NASA NTRS1986

Calibration of dual-frequency SAR ocean imagery

A calibration procedure for digital aircraft SAR imagery is presented. Techniques to utilize internal and external calibration references are discussed. Examples of calibrated intensity scans from an oceanographic test site are presented. The relationship of the aircraft SAR calibration procedure to future spaceborne SAR systems is discussed.

Kasischke, E. S.↗
NASA NTRS1988

Deriving a geocentric reference frame for satellite positioning and navigation

With the advent of Earth-orbiting geodetic satellites, nongeocentric datums or reference frames have become things of the past. Accurate geocentric three-dimensional positioning is now possible and is of great importance for various geodetic and oceanographic applications. While relative positioning accuracy of a few centimeters has become a reality using very long baseline interferometry (VLBI), the uncertainty in the offset of the adopted coordinate system origin from the geocenter is still believed to be on the order of 1 meter. Satellite laser ranging (SLR), however, is capable of determining this offset to better than 10 cm, but this is possible only after years of measurements. Global Positioning System (GPS) measurements provide a powerful tool for an accurate determination of this origin offset. Two strategies are discussed. The first strategy utilizes the precise relative positions that were predetermined by VLBI to fix the frame orientation and the absolute scaling, while the offset from the geocenter is determined from GPS measurements. Three different cases are presented under this strategy. The reference frame thus adopted will be consistent with the VLBI coordinate system. The second strategy establishes a reference frame by holding only the longitude of one of the tracking sites fixed. The absolute scaling is determined by the adopted gravitational constant (GM) of the Earth; and the latitude is inferred from the time signature of the Earth rotation in the GPS measurements. The coordinate system thus defined will be a geocentric Earth-fixed coordinate system.

Malla, R. P.↗
NASA NTRS1988

Deriving a unique reference frame for GPS measurements

Two strategies for deriving a unique reference frame for GPS (Global Positioning System) measurements are discussed. The first strategy utilizes the precise relative positions which have been predetermined by VLBI (very long baseline interferometry) to fix the frame orientation and the absolute scaling, while the offset from the geocenter is determined from GPS measurements. Three different cases are presented under this strategy. The second strategy establishes a reference frame by holding only the longitudinal of one of the tracking sites fixed. The absolute scaling is determined by the adopted gravitational constant (GM) of the earth; and the latitude is inferred from the time signature of the earth's rotation in the GPS measurements. The coordinate system thus defined will be a geocentric earth fixed coordinate system. A covariance analysis shows that geometric positioning to an accuracy of a few centimeters can be achieved with just one day of precise GPS pseudorange and carrier phase data.

Malla, Rajendra P.↗
NASA NTRS1990

An inter-comparison of surface energy flux measurement systems used during FIFE, 1987

During the first International Satellite Land Surface Climatology Program Field Experiment (FIFE-87), surface energy fluxes were measured at 22 flux sites by nine groups of scientists using different measuring systems. A rover Bowen ratio station was taken to nearly all the flux stations to serve as a reference for estimating the instrument related differences. The rover system was installed within a few meters from the host instrument of a site. Net radiation, Bowen ratio, and latent heat fluxes were compared between the rover and the host for the stations visited. Linear regression analysis was used to examine the relationship between rover measurements and host measurements. These inter-comparisons are needed to examine the influence of instrumentation on measurement uncertainty. Highly significant effects of instrument type were detected from these comparisons. Instruments of the same type showed average differences of less than 5 percent for net radiation, 10 percent for Bowen ratio, and 6 percent for latent heat flux. The corresponding average differences for different types of instruments can be up to 10, 30, and 20 percent respectively. The Didcot net radiometer gave higher net radiation while the Swissteco type showed lower values, as compared to the corrected REBS model. The 4-way components methed and the Thornswaite type give similar values to the REBS. The SERBS type Bowen ratio systems exhibit slightly lower Bowen ratios and thus higher latent heat fluxes, compared to the AZET systems. Eddy correlation systems showed slightly lower latent heat flux in comparison to the Bowen ratio systems.

Nie, D.↗
NASA NTRS1991

International global network of fiducial stations: Scientific and implementation issues

In this report, an ad hoc panel of the National Research Council's Committee on Geodesy, Board of Earth Sciences and Resources (1) evaluates the scientific importance of a global network of fiducial sites, monitored very precisely, using a combination of surface- and space-geodetic techniques; (2) examines strategies for implementing and operating such a network; and (3) assesses whether such a network would provide a suitable global infrastructure for geodetic and other geophysical systems of the next century. The panel concludes that a global network of fiducial sites would be a valuable tool for addressing global change issues and play a critical role in providing a reference frame for scientific Earth missions. The panel suggests that existing global networks be integrated and anticipates that such a network would grow from about 30 to the ultimate size of about 200 fiducial sites. It is noted that such a global network will provide a long-term infrastructure for geodetic and geophysical studies. The panel expects that these fiducial sites would evolve into terrestrial observatories or laboratories that would permit more comprehensive studies of the Earth than those now possible.

Source record↗