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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 271 records · Page 15

The performance of ensemble-based free energy protocols in computing binding affinities to ROS1 kinase

Optimization of binding affinities for compounds to their target protein is a primary objective in drug discovery. Herein we report on a collaborative study that evaluates a set of compounds binding to ROS1 kinase. We use ESMACS (enhanced sampling of molecular dynamics with approximation of continuum solvent) and TIES (thermodynamic integration with enhanced sampling) protocols to rank the binding free energies. The predicted binding free energies from ESMACS simulations show good correlations with experimental data for subsets of the compounds. Consistent binding free energy differences are generated for TIES and ESMACS. Although an unexplained overestimation exists, we obtain excellent statistical rankings across the set of compounds from the TIES protocol, with a Pearson correlation coefficient of 0.90 between calculated and experimental activities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Prediction of correlation energies using variational subspace valence bond

In the variational subspace valence bond (VSVB) [G. D. Fletcher, J. Chem. Phys. 142, 134112 (2015)] method, the electronic orbitals comprising the wave function correspond to chemically meaningful objects, such as bonds, lone pairs, atomic cores, and so on. Selected regions of a molecule (for example, a single chemical bond, as opposed to all the bonds) can be modeled with different levels of basis set and possible methods for modeling correlation from the other regions. The interactions between the components of a molecule (say, a bond and a neighboring orbital) can then be studied in detail for their impact on a chemical phenomenon while avoiding the expense of necessarily applying the higher levels and methods to the entire molecule. Here, this work presents the theoretical basis for modeling correlation effects between specific electron pairs by incorporating terms in the inter-electronic coordinates (“r 12 ”) into VSVB. The approach is validated with calculations on small systems using single-reference wave functions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Energies of backstreaming protons in the foreshock

At least some part of the cislunar solar wind region outside the earth's bow shock is continuously populated by particles and waves of shock or magnetospheric origin. The varying precursor region, or foreshock, is divided into several subregions, not all geometrically distinct, which are defined by differing particle species and wavemodes. A first-order examination is presented of the way in which the geometry of the foreshock wave boundary of Diodato et al. (1976) can be translated into a geometry of return proton energies. A predicted pattern of energy versus detector location in the cislunar region is displayed for proton guiding-centers traveling upstream away from the quasi-parallel bow shock. Only the simplest case of gyrationless particles is considered. Important contributors to the spread in energies to be expected of ions coming from each segment are discussed. The actual pattern of return particles will be somewhat different from the idealized one discussed, because foreshock boundary-protons will be neither unidirectional nor monoenergetic.

Greenstadt, E. W.↗

Statistical energy analysis response prediction methods for structural systems

The results of an effort to document methods for accomplishing response predictions for commonly encountered aerospace structural configurations is presented. Application of these methods to specified aerospace structure to provide sample analyses is included. An applications manual, with the structural analyses appended as example problems is given. Comparisons of the response predictions with measured data are provided for three of the example problems.

Davis, R. F.↗

Treated cabin acoustic prediction using statistical energy analysis

The application of statistical energy analysis (SEA) to the modeling and design of helicopter cabin interior noise control treatment is demonstrated. The information presented here is obtained from work sponsored at NASA Langley for the development of analytic modeling techniques and the basic understanding of cabin noise. Utility and executive interior models are developed directly from existing S-76 aircraft designs. The relative importance of panel transmission loss (TL), acoustic leakage, and absorption to the control of cabin noise is shown using the SEA modeling parameters. It is shown that the major cabin noise improvement below 1000 Hz comes from increased panel TL, while above 1000 Hz it comes from reduced acoustic leakage and increased absorption in the cabin and overhead cavities.

Yoerkie, Charles A.↗

NPP Clouds and the Earth's Radiant Energy System (CERES) Predicted Sensor Performance Calibration and Preliminary Data Product Performance

Continuation of the Earth Radiation Budget (ERB) Climate Data Record (CDR) has been identified as critical in the 2007 NRC Decadal Survey, the Global Climate Observing System WCRP report, and in an assessment titled Impacts of NPOESS Nunn-McCurdy Certification on Joint NASA-NOAA Climate Goals. In response, NASA, NOAA and NPOESS agreed in early 2008 to fly the final existing CERES Flight Model (FM-5) on the NPP spacecraft for launch in 2010. Future opportunities for ERB CDR continuity consist of procuring an additional CERES Sensor with modest performance upgrades for flight on the NPOESS C1 spacecraft in 2013, followed by a new CERES follow-on sensor for flight in 2018 on the NPOESS C3 spacecraft. While science goals remain unchanged for the long-term ERB Climate Data Record, it is now understood that the task of achieving these goals is more difficult for two reasons. The first is an increased understanding of the dynamics of the Earth/atmosphere system which demonstrates that rigorous separation of natural variability from anthropogenic change on decadal time scales requires higher accuracy and stability than originally envisioned. Secondly, future implementation scenarios involve less redundancy in flight hardware (1 vs. 2 orbits and operational sensors) resulting in higher risk of loss of continuity and reduced number of independent observations to characterize performance of individual sensors. Although EOS CERES CDR's realize a factor of 2 to 4 improvement in accuracy and stability over previous ERBE CDR's, future sensors will require an additional factor of 2 improvement to answer rigorously the science questions moving forward. Modest investments, defined through the CERES Science Team s 30-year operational history of the EOS CERES sensors, in onboard calibration hardware and pre-flight calibration and test program will ensure meeting these goals while reducing costs in re-processing scientific datasets. The CERES FM-5 pre-flight radiometric characterization program benefited from the 30-year operational experience of the CERES EOS sensors, as well as a stronger emphasis of radiometric characterization in the Statement of Work with the sensor provider. Improvements to the pre-flight program included increased spectral, spatial, and temporal sampling under vacuum conditions as well as additional tests to characterize the primary and transfer standards in the calibration facility. Future work will include collaboration with NIST to further enhance the understanding of the radiometric performance of this equipment prior to flight. The current effort summarizes these improvements to the CERES FM-5 pre-flight sensor characterization program, as well as modifications to inflight calibration procedures and operational tasking. In addition, an estimate of the impacts to the system level accuracy and traceability is presented.

Priestly, Kory↗

Enhancing the NASA Prediction of Worldwide Energy Resource Web Data Delivery System with Geographic Information System (GIS) Capabilities

Renewable energy technologies are changing the face of the world's energy market. Currently, these technologies are being incorporated within existing structures to increase energy efficiency. Crucial to the success of the emerging renewable market is the availability of accurate, global solar radiation, and meteorology data. This poster traces the history of the development of an effort to distribute data parameters from NASA's research for use in the energy sector applications spanning from renewable energy to energy efficiency. These data may be useful to several renewable energy sectors: solar and wind power generation, agricultural crop modeling, and sustainable buildings.

Chandler, William S.↗