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DOE OSTI2020

Assessment of software methods for estimating protein-protein relative binding affinities

A growing number of computational tools have been developed to accurately and rapidly predict the impact of amino acid mutations on protein-protein relative binding affinities. Such tools have many applications, for example, designing new drugs and studying evolutionary mechanisms. In the search for accuracy, many of these methods employ expensive yet rigorous molecular dynamics simulations. By contrast, non-rigorous methods use less exhaustive statistical mechanics, allowing for more efficient calculations. However, it is unclear if such methods retain enough accuracy to replace rigorous methods in binding affinity calculations. This trade-off between accuracy and computational expense makes it difficult to determine the best method for a particular system or study. Here, eight non-rigorous computational methods were assessed using eight antibody-antigen and eight non-antibody-antigen complexes for their ability to accurately predict relative binding affinities (ΔΔG) for 654 single mutations. In addition to assessing accuracy, we analyzed the CPU cost and performance for each method using a variety of physico-chemical structural features. This allowed us to posit scenarios in which each method may be best utilized. Most methods performed worse when applied to antibody-antigen complexes compared to non-antibody-antigen complexes. Rosetta-based JayZ and EasyE methods classified mutations as destabilizing (ΔΔG < -0.5 kcal/mol) with high (83–98%) accuracy and a relatively low computational cost for non-antibody-antigen complexes. Some of the most accurate results for antibody-antigen systems came from combining molecular dynamics with FoldX with a correlation coefficient (r) of 0.46, but this was also the most computationally expensive method. Overall, our results suggest these methods can be used to quickly and accurately predict stabilizing versus destabilizing mutations but are less accurate at predicting actual binding affinities. This study highlights the need for continued development of reliable, accessible, and reproducible methods for predicting binding affinities in antibody-antigen proteins and provides a recipe for using current methods.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1992

Toward the last frontier - A strategy for the evolutionary development of space nuclear power systems

A number of exciting mission opportunities are being considered for the 21st century, including advanced robotic science missions to the outer planets and beyond, human exploration of the Moon and Mars, and advanced space transportation systems. All of these missions will require some form of nuclear power; however, it is clear that current budgetary constraints preclude developing many different types of space nuclear power systems. This paper reviews the specific civil space missions which have been identified, the power levels and lifetimes required, and the technologies available. From this an evolutionary space nuclear power program is developed which builds upon the experience of radioisotope thermoelectric generators, dynamic isotope power systems, and space nuclear reactors. It is strongly suggested that not only does this approach make technical and budgetary sense but that it is consistent with the normal development of new technologies.

Gary L Bennett↗

DOE OSTI2021

“Frequency” and the PMU standard

The Phasor Measurement Unit (PMU) has revolutionized power system management by providing high-resolution, time-stamped, spatial, and temporal measure¬ments of the state of power systems. However, the standards defining the measured quantities have ambiguities that cause uncertainty, irreproducibility, and loss of interoperability during periods of change where the measurements should have the greatest value. This paper examines PMU frequency measurement to highlight the problems. It develops some suggestions for the scope and the next evolutionary improvements to the documentary standards. The aim is to improve the meaningfulness and trustworthiness of dynamic power system measurements.

Frequency, rate of change of frequency, definition↗

NASA NTRS2015

An Integrated Framework for Modeling Air Carrier Behavior, Policy, and Impacts in the U.S. Air Transportation System

The implementation of the Next Generation Air Transportation System (NextGen) in the United States is an ongoing challenge for policymakers due to the complexity of the air transportation system (ATS) with its broad array of stakeholders and dynamic interdependencies between them. The successful implementation of NextGen has a hard dependency on the active participation of U.S. commercial airlines. To assist policymakers in identifying potential policy designs that facilitate the implementation of NextGen, the National Aeronautics and Space Administration (NASA) and LMI developed a research framework called the Air Transportation System Evolutionary Simulation (ATS-EVOS). This framework integrates large empirical data sets with multiple specialized models to simulate the evolution of the airline response to potential future policies and explore consequential impacts on ATS performance and market dynamics. In the ATS-EVOS configuration presented here, we leverage the Transportation Systems Analysis Model (TSAM), the Airline Evolutionary Simulation (AIRLINE-EVOS), the Airspace Concept Evaluation System (ACES), and the Aviation Environmental Design Tool (AEDT), all of which enable this research to comprehensively represent the complex facets of the ATS and its participants. We validated this baseline configuration of ATS-EVOS against Airline Origin and Destination Survey (DB1B) data and subject matter expert opinion, and we verified the ATS-EVOS framework and agent behavior logic through scenario-based experiments that explored potential implementations of a carbon tax, congestion pricing policy, and the dynamics for equipage of new technology by airlines. These experiments demonstrated ATS-EVOS's capabilities in responding to a wide range of potential NextGen-related policies and utility for decision makers to gain insights for effective policy design.

Horio, Brant M.↗

DOE OSTI2022

Connecting galaxy evolution in clusters with their radial profiles and phase space distribution: results from the IllustrisTNG hydrodynamical simulations

ABSTRACT We study the population of galaxies around galaxy clusters in the hydrodynamic simulation suite IllustrisTNG 300-1 to study the signatures of their evolutionary history on observable properties. We measure the radial number density profile, phase space distribution, and splashback radius for galaxies of different masses and colours over the redshift range z = 0−1. The three primary physical effects which shape the galaxy distribution within clusters are the galaxy quenching, angular momentum distribution, and dynamical friction. We find three distinct populations of galaxies by applying a Gaussian mixture model to their distribution in colour and mass. They have distinct evolutionary histories and leave distinct signatures on their distribution around cluster haloes. We find that low-mass red galaxies show the most concentrated distribution in clusters and the largest splashback radius, while high-mass red galaxies show a less concentrated distribution and a smaller splashback radius. Blue galaxies, which mostly quench into the low-mass red population, have the shallowest distribution within the clusters, with those on radial orbits quenched rapidly before reaching pericentre. Comparison with the distribution of galaxies from the Dark Energy Survey survey around Sunyaev–Zeldovich clusters from the Atacama Cosmology Telescope and South Pole Telescope surveys shows evidence for differences in galaxy evolution between simulations and data.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

The Solvation of the E. coli CheY Phosphorylation Site Mapped by XFMS

The Escherichia coli CheY protein belongs to a large bacterial response regulator superfamily. X-ray hydroxy radical foot-printing with mass spectroscopy (XFMS) has shown that allosteric activation of CheY by its motor target triggers a concerted internalization of aromatic sidechains. We reanalyzed the XFMS data to compare polar versus non-polar CheY residue positions. The polar residues around and including the 57D phosphorylated site had an elevated hydroxy radical reactivity. Bioinformatic measures revealed that a water-mediated hydrogen bond network connected this ring of residues with the central 57D. These residues solvated 57D to energetically stabilize the apo-CheY fold. The abundance of these reactive residues was reduced upon activation. This result was supported by the bioinformatics and consistent with the previously reported activation-induced increase in core hydrophobicity. It further illustrated XFMS detection of structural waters. Direct contacts between the ring residues and the phosphorylation site would stabilize the aspartyl phosphate. In addition, we report that the ring residue, 18R, is a constant central node in the 57D solvation network and that 18R non-polar substitutions determine CheY diversity as assessed by its evolutionary trace in bacteria with well-studied chemotaxis. These results showcase the importance of structured water dynamics for phosphorylation-mediated signal transduction.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1997

Evolutionary Design of Controlled Structures

Basic physical concepts of structural delay and transmissibility are provided for simple rod and beam structures. Investigations show the sensitivity of these concepts to differing controlled-structures variables, and to rational system modeling effects. An evolutionary controls/structures design method is developed. The basis of the method is an accurate model formulation for dynamic compensator optimization and Genetic Algorithm based updating of sensor/actuator placement and structural attributes. One and three dimensional examples from the literature are used to validate the method. Frequency domain interpretation of these controlled structure systems provide physical insight as to how the objective is optimized and consequently what is important in the objective. Several disturbance rejection type controls-structures systems are optimized for a stellar interferometer spacecraft application. The interferometric designs include closed loop tracking optics. Designs are generated for differing structural aspect ratios, differing disturbance attributes, and differing sensor selections. Physical limitations in achieving performance are given in terms of average system transfer function gains and system phase loss. A spacecraft-like optical interferometry system is investigated experimentally over several different optimized controlled structures configurations. Configurations represent common and not-so-common approaches to mitigating pathlength errors induced by disturbances of two different spectra. Results show that an optimized controlled structure for low frequency broadband disturbances achieves modest performance gains over a mass equivalent regular structure, while an optimized structure for high frequency narrow band disturbances is four times better in terms of root-mean-square pathlength. These results are predictable given the nature of the physical system and the optimization design variables. Fundamental limits on controlled performance are discussed based on the measured and fit average system transfer function gains and system phase loss.

Masters, Brett P.↗

NASA NTRS2000

Dynamics of Molecular Hydrogen in Hypersaline Microbial Mars

Early Earth microbial communities that centered around the anaerobic decomposition of organic molecular hydrogen as a carrier of electrons, regulator of energy metabolism, and facilitator of syntroph'c microbial interactions. The advent of oxygenic photosynthetic organisms added a highly dynamic and potentially dominant term to the hydrogen economy of these communities. We have examined the daily variations of hydrogen concentrations in cyanobacteria-dominated microbial mats from hypersaline ponds in Baja California Sur, Mexico. These mats bring together phototrophic and anaerobic bacteria (along with virtually all other trophic groups) in a spatially ordered and chemically dynamic matrix that provides a good analog for early Earth microbial ecosystems. Hydrogen concentrations in the photic zone of the mat can be three orders of magnitude or more higher than in the photic zone, which are, in turn, an order of magnitude higher than in the unconsolidated sediments underlying the mat community. Within the photic zone, hydrogen concentrations can fluctuate dramatically during the diel (24 hour day-night) cycle, ranging from less than 0.001% during the day to nearly 10% at night. The resultant nighttime flux of hydrogen from the mat to the environment was up to 17% of the daytime oxygen flux. The daily pattern observed is highly dependent on cyanobacterial species composition within the mat, with Lyngbya-dominated systems having a much greater dynamic range than those dominated by Microcoleus; this may relate largely to differing degrees of nitrogen-fixing and fermentative activity in the two mats. The greatest H2 concentrations and fluxes were observed in the absence of oxygen, suggesting an important potential feedback control in the context of the evolution of atmospheric composition. The impact of adding this highly dynamic photosynthetic term to the hydrogen economy of early microbial ecosystems must have been substantial. From an evolutionary standpoint, the H2 generated in mats could have represented a very important new source of electrons and energy - but one that could not be harnessed without substantial adaptation to the highly variable chemistry of the mat surface. In addition, the emergent chemistry of anaerobic communities is often highly dependent on ambient hydrogen concentrations, so that incorporation of these communities into photosynthetic mats could have significantly affected the composition and flux of reduced "biosignature' gases to the environment.

Hoehler, Tori M.↗

NASA NTRSDate not supplied

SysML Success Tree for DAVINCI In-Situ Campaign Requirements Validation and Redundancy Assessment

The DAVINCI mission will scientifically study the Venusian atmosphere to better understand the current state of the planet and its evolutionary history. This will be accomplished by deploying a descent probe to collect in-situ atmospheric dynamic and spectroscopic measurements, characterize ambient temperatures and pressures during descent, and surface imaging below the cloud layer. To better characterize the DAVINCI In-Situ Campaign, a success tree, developed in the SysML tool, MagicDraw, was created to define the events necessary to have a successful in-situ campaign, for each phase of the campaign. This success tree was also used to validate DAVINCI Program, Mission, and Element level requirements. In addition, because DAVINCI is a single-string mission, the success tree was also used to identify areas of redundancy and resiliency throughout the campaign. The initial redundancy assessment recommended further on-orbit evaluation of the probe’s communication system, as well as further evaluation of the ability of the mass spectrometer turbo-molecular pump to handle the expected decent environment. During the integration and test phase of the overall mission, the success tree will be used to guide the mission validation process, helping to ensure that the in-situ mission elements can perform in accordance with the DAVINCI In-Situ Concept of Operations document.

model-based↗

NASA NTRSDate not supplied

SysML Success Tree for DAVINCI In-Situ Campaign Requirements Validation and Redundancy Assessment

ConOps↗

NASA NTRSDate not supplied

SysML Success Tree for DAVINCI In-Situ Campaign Requirements Validation and Redundancy Assessment

model-based↗

DOE OSTI2020

Software classification using phylogenetic techniques

Software, such as malware, may be classified using phylogenetic techniques. An evolutionary history of a representative set of software programs may be reconstructed to generate a reference phylogeny. Dynamic traces of the representative software programs may be obtained. The dynamic traces may include time-ordered sequences of execution commands extracted from running software binaries. Metrics may be developed using the dynamic traces. One or more unknown software programs may then be classified against the reference phylogeny using the metrics developed using the dynamic traces of the representative set of software programs.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Evolutionary NAS in Light of Model Stability for Accurate Continual Learning

Continual learning, the capability to learn new knowledge from streaming data without forgetting the previous knowledge, is a critical requirement for dynamic learning systems, especially for emerging edge devices such as self-driving cars and drones. However, continual learning is still facing the catastrophic forgetting problem. Previous work illustrate that model performance on continual learning is not only related to the learning algorithms but also strongly dependent on the inherited model, i.e., the model where continual learning starts. The better stability of the inherited model, the less catastrophic forgetting and thus, the inherited model should be elaborately selected. Inspired by this finding, we develop an evolutionary neural architecture search (ENAS) algorithm that emphasizes the Stability of the inherited model, namely ENAS-S. ENAS-S aims to find optimal architectures for accurate continual learning on edge devices. On CIFAR-10 and CIFAR-100, we present that ENAS-S achieves competitive architectures with lower catastrophic forgetting and smaller model size when learning from a data stream, as compared with handcrafted DNNs.

Du, Xiaocong↗

DOE OSTI2025

Volatile traits expand the microbial playbook

Microbial metabolic functions are increasingly conceptualized as fitness-regulating traits. However, volatile compounds (the volatilome), despite their key roles in metabolism and ecology, are often overlooked in trait-based frameworks. We propose that volatile traits not only reflect ecological strategies but also shape them by mediating responses to selection pressures. Their volatility affects diffusion, substrate access, and interactions across space, conferring selective advantages as resources or waste products. We outline approaches to incorporate volatile traits into predictive models to improve understanding of microbial selection and community dynamics. Furthermore, this integration enables a more holistic view of microbial life by accounting for the ecological and evolutionary consequences of volatile-mediated processes.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1990

Aerothermodynamics and transition in high-speed wind tunnels at NASA Langley

The evolutionary development of subsonic, supersonic, and hypersonic wind tunnels for the study of aerodynamic, aerothermodynamic, and fluid-dynamic characteristics of the flow about models, including transition from laminar to turbulent boundary layers, is discussed. Currently, three supersonic and seven hypersonic wind tunnels are operational at Langley, and two additional tunnels are scheduled to become operational by 1990. In the present work, an effort is made to provide a 'tour'of selected supersonic and hypersonic wind tunnels at NASA-Langley used for aerodynamic and aerothermodynamic testing of models, and to present the evolution of quiet-tunnel technology at this facility over the last decade. It is noted that upgrades to the hypersonic facilities complex are underway in order to provide the high flow quality and improved data accuracy required to calibrate advanced computational fluid-dynamic computer codes. Also to be provided are increased productivity required for configuration development and improved reliability to support major hypersonic programs in an efficient and timely manner.

Beckwith, I. E.↗

DOE OSTI2021

Modeling of Thermal Decomposition of TATB-Based Explosive for Safety Analysis

We investigate and model the cook-off behavior of LX-17 to understand the response of explosive systems in abnormal thermal environments. Decomposition has been explored via conventional ODTX (One-Dimensional Time-to-eXplosion), PODTX (ODTX with pressure-measurement), TGA (Thermo-Gravimetric Analysis), and DSC (Differential Scanning Calorimetry) experiments under isothermal and ramped temperature profiles. The data were used to fit reaction rate parameters for proposed schemes in an ALE3D computational model. This model includes chemical reactions, thermo- and hydro-dynamics, and material properties, including thermal expansion, compressibility, and strength. These parameterizations were carried out utilizing a Python evolutionary optimization method on LLNL’s high-performance computing clusters. Additional experiments are being developed to further characterize and monitor decomposition intermediates to improve the model. Once experimentally validated, this model will be scalable to several applications involving LX-17. Furthermore, the optimization methodology developed herein should be applicable to other high explosive materials.

Chemistry - Chemical explosives↗

DOE OSTI2023

Wealth inequality in the prehispanic northern US Southwest: from Malthus to Tyche

Persistent differences in wealth and power among prehispanic Pueblo societies are visible from the late AD 800s through the late 1200s, after which large portions of the northern US Southwest were depopulated. In this paper we measure these differences in wealth using Gini coefficients based on house size, and show that high Ginis (large wealth differences) are positively related to persistence in settlements and inversely related to an annual measure of the size of the unoccupied dry-farming niche. We argue that wealth inequality in this record is due first to processes inherent in village life which have internally different distributions of the most productive maize fields, exacerbated by the dynamics of systems of balanced reciprocity; and second to decreasing ability to escape village life owing to shrinking availability of unoccupied places within the maize dry-farming niche as villages get enmeshed in regional systems of tribute or taxation. We embed this analytical reconstruction in the model of an ‘Abrupt imposition of Malthusian equilibrium in a natural-fertility, agrarian society’ proposed by Puleston et al. (Puleston C, Tuljapurkar S, Winterhalder B. 2014 PLoS ONE 9, e87541 (doi:10.1371/journal.pone.0087541)), but show that the transition to Malthusian dynamics in this area is not abrupt but extends over centuries. This article is part of the theme issue ‘Evolutionary ecology of inequality’.

99 GENERAL AND MISCELLANEOUS↗

NASA NTRS1980

The structure and evolution of X-ray clusters of galaxies

Einstein Observatory observations of the structures of nearby X-ray clusters of galaxies are discussed in relation to dynamic cluster evolution. Examples of Virgo-type clusters, in which cool and hot gas associated with cluster members are presented and variations in surface brightness profile and the location of the cluster center are used to classify the observed clusters. The types of clusters observed are interpreted in terms of dynamic cluster evolution, with Virgo-type clusters with broad, highly clumped emission and low velocity dispersion representing early evolutionary stages, clusters containing a cD galaxy formed as the cluster evolves, and clusters with dominant galaxies and Coma-type clusters representing an equilibrium stage. X-ray emission from poor clusters of galaxies is also considered, and similarities between the presumably collisionally formed cD galaxies in rich and poor clusters are noted. Finally, observations of distant clusters are discussed, and it is noted that their analysis will lead to a better determination of the evolutionary sequence.

Jones, C.↗