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At least 1,657 records · Page 92

AI-driven multiscale simulations illuminate mechanisms of SARS-CoV-2 spike dynamics

We develop a generalizable AI-driven workflow that leverages heterogeneous HPC resources to explore the time-dependent dynamics of molecular systems. We use this workflow to investigate the mechanisms of infectivity of the SARS-CoV-2 spike protein, the main viral infection machinery. Our workflow enables more efficient investigation of spike dynamics in a variety of complex environments, including within a complete SARS-CoV-2 viral envelope simulation, which contains 305 million atoms and shows strong scaling on ORNL Summit using NAMD. We present several novel scientific discoveries, including the elucidation of the spike’s full glycan shield, the role of spike glycans in modulating the infectivity of the virus, and the characterization of the flexible interactions between the spike and the human ACE2 receptor. We also demonstrate how AI can accelerate conformational sampling across different systems and pave the way for the future application of such methods to additional studies in SARS-CoV-2 and other molecular systems.

59 BASIC BIOLOGICAL SCIENCES↗

In-situ Investigations on Gold Nanoparticles Stabilization Mechanisms in Biological Environments Containing HSA

Nanoparticles (NPs) developments advance innovative biomedical applications. However, complex interactions and the low colloidal stability of NPs in biological media restrict their widespread utilization. The influence of NPs properties on the colloidal stability for gold NPs with 5 and 40 nm in diameter with two surface modifications, methoxy-polyethylene glycol-sulfhydryl (PEG) and citrate, in NaCl and human serum albumin (HSA) protein solution, is investigated. This study is based on small-angle X-ray scattering (SAXS) methods allowing the in-situ monitoring of interactions in physiological conditions. The PEG coating provides high colloidal stability for NPs of both sizes. For 5 nm NPs in NaCl solution, a stable 3D self-assembled body-centered cubic (BCC) arrangement is detected with an interparticle distance of 20.7 ± 0.1 nm. In protein solution, this distance increases to 21.9 ± 0.1 nm by protein penetration inside the ordered structure. For citrate-capped NPs, a different mechanism is observed. The protein particles attach to the NPs surfaces, and an appropriate concentration of proteins results in a stable suspension. Cryogenic transmission electron microscopy (Cryo-TEM), UV–visible spectroscopy, and dynamic light scattering (DLS) support the SAXS results. The findings will pave the way to design and synthesize NPs with controlled behaviors in biomedical applications.

36 MATERIALS SCIENCE↗

United States multi-sector land use and land cover base maps to support human and Earth system models

Abstract Earth System Models (ESMs) require current and future projections of land use and landcover change (LULC) to simulate land-atmospheric interactions and global biogeochemical cycles. Among the most utilized land systems in ESMs are the Community Land Model (CLM) and the Land-Use Harmonization 2 (LUH2) products. Regional studies also use these products by extending coarse projections to finer resolutions via downscaling or by using multisector dynamic (MSD) models. One such MSD model is the Global Change Analysis Model (GCAM), which has its own independent land module, but often relies on CLM or LUH2 as spatial inputs for its base years. However, this requires harmonization of thematically incongruent land systems at multiple spatial resolutions, leading to uncertainty and error propagation. To resolve these issues, we develop a thematically consistent LULC system for the conterminous United States adaptable to multiple MSD frameworks to support research at a regional level. Using empirically derived spatial products, we developed a series of base maps for multiple contemporary years of observation at a 30-m resolution that support flexibility and interchangeability amongst LUH2, CLM, and GCAM classification systems.

Oliver, Jay↗

Reinforcement Learning for feedback-enabled cyber resilience

The rapid growth in the number of devices and their connectivity has enlarged the attack surface and made cyber systems more vulnerable. As attackers become increasingly sophisticated and resourceful, mere reliance on traditional cyber protection, such as intrusion detection, firewalls, and encryption, is insufficient to secure the cyber systems. Cyber resilience provides a new security paradigm that complements inadequate protection with resilience mechanisms. A Cyber-Resilient Mechanism (CRM) adapts to the known or zero-day threats and uncertainties in real-time and strategically responds to them to maintain the critical functions of the cyber systems in the event of successful attacks. Feedback architectures play a pivotal role in enabling the online sensing, reasoning, and actuation process of the CRM. Reinforcement Learning (RL) is an important gathering of algorithms that epitomize the feedback architectures for cyber resilience. It allows the CRM to provide dynamic and sequential responses to attacks with limited or without prior knowledge of the environment and the attacker. In this work, we review the literature on RL for cyber resilience and discuss the cyber-resilient defenses against three major types of vulnerabilities, i.e., posture-related, information-related, and human-related vulnerabilities. Here we introduce moving target defense, defensive cyber deception, and assistive human security technologies as three application domains of CRMs to elaborate on their designs. The RL algorithms also have vulnerabilities themselves. We explain the major vulnerabilities of RL and present develop several attack models where the attacker target the information exchanged between the environment and the agent: the rewards, the state observations, and the action commands. We show that the attacker can trick the RL agent into learning a nefarious policy with minimum attacking effort. The paper introduces several defense methods to secure the RL-enabled systems from these attacks. However, there is still a lack of works that focuses on the defensive mechanisms for RL-enabled systems. Last but not least, we discuss the future challenges of RL for cyber security and resilience and emerging applications of RL-based CRMs.

97 MATHEMATICS AND COMPUTING↗

An Implementation of Replica Exchange with Dynamical Scaling for Efficient Large-Scale Simulations

An implementation of the replica exchange with dynamical scaling (REDS) method in the commonly used molecular dynamics program GROMACS is presented. REDS is a replica exchange method that requires fewer replicas than conventional replica exchange while still providing data over a range of temperatures and can be used in either constant volume or constant pressure ensembles. Details for running REDS simulations are given, and an application to the human islet amyloid polypeptide (hIAPP) 11-25 fragment shows that the model efficiently samples conformational space.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The air mycobiome is decoupled from the soil mycobiome in the California San Joaquin Valley

Abstract Dispersal is a key force in the assembly of fungal communities and the air is the dominant route of dispersal for most fungi. Understanding the dynamics of airborne fungi is important for determining their source and for helping to prevent fungal disease. This understanding is important in the San Joaquin Valley of California, which is home to 4.2 million people and where the airborne fungus Coccidioides is responsible for the most important fungal disease of otherwise healthy humans, coccidioidomycosis. The San Joaquin Valley is the most productive agricultural region in the United States, with the principal crops grown therein susceptible to fungal pathogens. Here, we characterize the fungal community in soil and air on undeveloped and agricultural land in the San Joaquin Valley using metabarcoding of the internal transcribed spacer 2 variable region of fungal rDNA. Using 1,002 individual samples, we report one of the most extensive studies of fungi sampled simultaneously from air and soil using modern sequencing techniques. We find that the air mycobiome in the San Joaquin Valley is distinct from the soil mycobiome, and that the assemblages of airborne fungi from sites as far apart as 160 km are far more similar to one another than to the fungal communities in nearby soils. Additionally, we present evidence that airborne fungi in the San Joaquin Valley are subject to dispersal limitation and cyclical intra‐annual patterns of community composition. Our findings are broadly applicable to understanding the dispersal of airborne fungi and the taxonomic structure of airborne fungal assemblages.

59 BASIC BIOLOGICAL SCIENCES↗

Manual control

Man's nonlinear characteristics and his use of control with compatible and incompatible multiple inputs, both visual and vestibular were studied. Experiments were also made with pulse and bang-bang controllers and the effects of sudden changes in control stick mechanical impedance. Closing the loop through the dynamics of the controlled vehicle allowed experiments on the limits of control of unstable vehicles with and without motion cues. The inverted pendulum controlled element, programmed as a self pacing element, was used extensively as a scalar performance index. In addition, the motorbike equations of motion were studied with regard to required human equalization. Abstracts are included for a series of published data on manual control.

Source record↗

Modeling the human controller in environments that include continuous and discrete tasks

In complex environments where the human operator is a supervisor, he must allocate his attention between different kinds of tasks for satisfactory overall performance. When a portion of the future reference trajectory for a continuous control task is available for preview, scheduling various other discrete activities is possible. A model has been developed for this situation using dynamic programming to solve an optimal control problem. An experiment was conducted where subjects controlled an airplane symbol over a map, shown a fixed distance into the future. Discrete tasks were introduced as data entry tasks. Results showed that the model compared favorably with experimental results.

Govindaraj, T.↗

Context-Specific Adaptation of Gravity-Dependent Vestibular Reflex Responses

Stabilization of the eyes and head during body movements is important for maintaining balance and keeping the images of objects stationary on our retinas. Impairment of this ability can lead to disorientation and reduced performance in sensorimotor tasks such as piloting of spacecraft. In the absence of a normal earth gravity field, the dynamics of head stabilization, and the interpretation of vestibular signals that sense gravity and linear acceleration, are subject to change. Transitions between different gravitoinertial force environments - as during different phases of space flight - provide an extreme test of the adaptive mechanisms that maintain these reflexive abilities. It is vitally important to determine human adaptive capabilities in such a circumstance, so that we can know to what extent the sensorimotor skills acquired in one gravity environment will transfer to others. Our work lays the foundation for understanding these capabilities, and for determining how we can aid the processes of adaptation and readaptation. An integrated set of experiments addresses this issue. We use the general approach of adapting some type of reflexive eye movement (saccades, the angular vestibulo-ocular reflex (AVOR), the linear vestibulo-ocular reflex (LVOR)), or the vestibulo-collic reflex (VCR), to a particular change in gain or phase in one condition of gravitoiner-tial force, and adapting to a different gain or phase (or asking for no change) in a second gravitoinertial force condition, and then seeing if the gravitoinertial force itself - the context cue - can recall the previously learned adapted responses. The majority of the experiments in the laboratory use the direction of vertical gaze or the direction of gravity (head tilt) as the context cue. This allows us to study context-specificity in a ground-based setting. One set of experiments, to be performed in parabolic flight, specifically uses the magnitude of gravitoinertial force as a context cue. This is a much better analog of the situation encountered in space flight. Various experiments investigate the behavioral properties, neurophysiological basis, and anatomical substrate of context-specific learning mechanisms. We use otolith (gravity) signals as the contextual cue for switching between adapted states of the saccadic system, the angular and linear vestibulo-ocular reflexes, and the VCR. (By LVOR we mean the oculomotor response - horizontal, vertical, and torsional - to linear translation of the head and body.) We are studying the effect of context on adaptation of saccade gain, phase and gain of the AVOR and LVOR, on ocular counterrolling (OCR) in response to static head tilt, and on head/neck reflexes (VCR) in response to rotation in different orientations. Such research is particularly germane to potential problems of postural and oculomotor control upon exposure to different gravitational environments.

Shelhamer, Mark J.↗

NASA's Upper Atmosphere Research Program (UARP) and Atmospheric Chemistry Modeling and Analysis Program (ACMAP): Research Summaries 1997-1999

Under the mandate contained in the FY 1976 NASA Authorization Act, the National Aeronautics and Space Administration (NASA) has developed and is implementing a comprehensive program of research, technology development, and monitoring of the Earth's upper atmosphere, with emphasis on the upper troposphere and stratosphere. This program aims at expanding our chemical and physical understanding to permit both the quantitative analysis of current perturbations as well as the assessment of possible future changes in this important region of our environment. It is carried out jointly by the Upper Atmosphere Research Program (UARP) and the Atmospheric Chemistry Modeling and Analysis Program (ACMAP), both managed within the Research Division in the Office of Earth Science at NASA. Significant contributions to this effort have also been provided by the Atmospheric Effects of Aviation Project (AEAP) of NASA's Office of Aero-Space Technology. The long-term objectives of the present program are to perform research to: understand the physics, chemistry, and transport processes of the upper troposphere and the stratosphere and their control on the distribution of atmospheric chemical species such as ozone; assess possible perturbations to the composition of the atmosphere caused by human activities and natural phenomena (with a specific emphasis on trace gas geographical distributions, sources, and sinks and the role of trace gases in defining the chemical composition of the upper atmosphere); understand the processes affecting the distributions of radiatively active species in the atmosphere, and the importance of chemical-radiative-dynamical feedbacks on the meteorology and climatology of the stratosphere and troposphere; and understand ozone production, loss, and recovery in an atmosphere with increasing abundances of greenhouse gases. The current report is composed of two parts. Part 1 summarizes the objectives, status, and accomplishments of the research tasks supported under NASA UARP and ACMAP in a document entitled, Research Summaries 1997- 1999. Part 2 is entitled Present State of Knowledge of the Upper Atmosphere 1999 An Assessment Report.

Kurylo, M. J.↗

Linear and nonlinear ARMA model parameter estimation using an artificial neural network

This paper addresses parametric system identification of linear and nonlinear dynamic systems by analysis of the input and output signals. Specifically, we investigate the relationship between estimation of the system using a feedforward neural network model and estimation of the system by use of linear and nonlinear autoregressive moving-average (ARMA) models. By utilizing a neural network model incorporating a polynomial activation function, we show the equivalence of the artificial neural network to the linear and nonlinear ARMA models. We compare the parameterization of the estimated system using the neural network and ARMA approaches by utilizing data generated by means of computer simulations. Specifically, we show that the parameters of a simulated ARMA system can be obtained from the neural network analysis of the simulated data or by conventional least squares ARMA analysis. The feasibility of applying neural networks with polynomial activation functions to the analysis of experimental data is explored by application to measurements of heart rate (HR) and instantaneous lung volume (ILV) fluctuations.

NASA Discipline Regulatory Physiology↗

Data Assimilation of Terrestrial Water Storage to Adjust Precipitation Fluxes

The Gravity Recovery and Climate Experiment (GRACE) mission has provided unprecedented observations of terrestrial water storage (TWS) dynamics at basin to continental scales. TWS is defined as the sum of groundwater, soil moisture, snow, surface water, ice and biomass water. Data assimilation of GRACE TWS observations has been shown to improve simulation of groundwater, streamflow, and snow water equivalent, and has also proven useful for drought monitoring and identifying human impacts on the water cycle. From a modeling perspective, the TWS components are defined as "prognostic hydrological states". Existing GRACE data assimilation schemes update these prognostic states directly. In this work, we propose an alternate approach in which precipitation fluxes are adjusted in order to achieve the desired change in the hydrological prognostic states. Limitations of such an approach include the assumption that all errors in TWS originate from errors in precipitation. Nonetheless, benefits comprise (1) the water balance is maintained, as opposed to having to add increments to the water budget components, (2) the model automatically determines how to distribute the updates among the TWS prognostic states, and (3) it is not necessary to know the exact time of the observation TWS, because the TWS change timing is determined by the precipitation forcing.

Girotto, Manuela↗

Nuclear Electric Propulsion (NEP) Developments for Human Mars Missions

Nuclear Electric Propulsion (NEP) has the potential to enable human missions to Mars and other ambitious missions throughout the solar system. This paper will discuss ongoing NEP research and development efforts and challenges to developing NEP systems for these missions. The baseline NEP vehicle design is comprised of multiple subsystems operating in concert. The major subsystems include a nuclear reactor, a dynamic power conversion system to generate electrical power, heat rejection/radiators, a power management and distribution system to deliver power to the electric propulsion (EP) system and to the crewed transit habitat, and the EP system. An additional chemical propulsion system is also included to execute higher-thrust maneuvers in the Earth and Martian gravity wells. Specific issues that will be addressed include mission trajectory design and optimization, concurrent subsystem technology advancement plans and maturation efforts, and systems-level modeling of the entire vehicle to permit the fast exploration of trade-offs that can occur with changes in operating conditions or through the use of different technologies.

Kurt A Polzin↗

Global navigation satellite system reflectometry (GNSS-R) algorithms for wetland observations

It is important to closely monitor the state of the world’s wetlands, as climate change and human encroachment in a rapid global urbanization trend threaten to cause large-scale wetland collapse. Because wetlands are often difficult to observe in situ, remote sensing is the only viable way to map wetland extent globally. However, current remote sensing methods suffer limitations in capturing wetland extent, and more importantly, wetland dynamics at appropriate spatial and temporal scales. GNSSReflectometry could help fill the current observation gap, as experimental data show that ground-reflected GNSS signals are very sensitive to changes in inundated areas. Furthermore, because this technique only requires a custom developed receiver and antenna system, a constellation of such instruments can potentially be launched at relatively low cost, providing global observations at sub-daily intervals. One challenge remains, however, which is quantitatively formulating the geophysical product of reflections over the land surface in various states of inundation. Here, we use a novel reflection dataset, derived from the SMAP radar receiver, to elucidate the sensitivity of reflections to small land surface features and their seasonal variations. Additionally, we quantify the dynamic range of reflections over both open and closed wetlands, and suggest an algorithm for wetland type classification.

UNKNOWN↗

Countermeasures for Mitigation of Sensorimotor Decrements Following Head-Down Bed Rest

BACKGROUND Astronauts experience postflight disturbances in postural and locomotor control due to sensorimotor adaptations during spaceflight. These alterations may have adverse consequences if a rapid egress is required after landing. Although exercise is partially effective for mitigating cardiovascular and muscular deconditioning, additional countermeasures are needed to further preserve sensorimotor function for exploration missions. We have identified proprioceptive training and electrical muscle stimulation (EMS) as promising in-flight countermeasures. Since prolonged head down bed rest (HDBR) is a spaceflight analog for body unloading and causes postural and locomotor control decrements that parallel those observed after spaceflight, it can be used to accelerate the development of these countermeasures. METHODS This study will determine the effects of proprioceptive training and EMS on functional task performance and sensorimotor function following 60 days of 6° HDBR. Subjects will be randomly assigned to one of four groups: 1) an EMS arm, 2) a proprioceptive training arm, 3) an exercise plus proprioceptive training arm, and 4) a control arm. The EMS countermeasure will include daily bilateral stimulation of the quadriceps femoris muscle (30 minutes per session). Proprioceptive training will be performed three days per week (20 minutes per session) consisting of body-loaded postural tasks in the horizontal position on an air bearing sled. Exercise training will mimic current protocols used on the International Space Station, but treadmill aerobic exercise will be replaced with additional cycling aerobic exercise. Primary outcome measures will include pre and post HDBR functional tests that are representative of high priority exploration mission tasks and require high demand for dynamic control of postural stability. Additional measures will be used to identify the key physiological factors contributing to countermeasure benefits. Given the constrained samples size, a Bayesian modelling approach will be used to quantify the probability that there is an effect of a given magnitude. COUNTERMEASURE UPDATES Proprioceptive countermeasure design enhancements and human in the loop pilot testing continued through the Crew Health Countermeasures (CHC) Systems Capability Leadership Team (SCLT). The primary goals of this work were to enhance the visual feedback system’s capabilities and develop a proprioceptive training program for 60 days of HDBR. Six healthy non-astronaut volunteers participated in four pilot training sessions to systematically examine how each training variable (e.g., axial load, foot placement, and software profile) affects the overall proprioceptive challenge. The resulting training program will maintain an appropriate challenge during 60 days of HDBR by progressively decreasing the subject’s base of support, increasing tilt board target distances, and increasing axial loads using both subjective verbal feedback and objective performance data. RELEVANCE The deliverable from this project will be proof-of-concept sensorimotor countermeasure designs for functional task performance with full assessment of efficacy in a spaceflight analog. If the countermeasures are effective, they will be translated for validation with the suite of operationally implemented in-flight countermeasures.

T R Macaulay↗

Assessment of HAB Particulate Tracing in EMU Helmet in Support of Eva 80

After water was reported in the EMU helmet during ISS US EVA-80, mitigation strategies were created to attempt to arrest the motion of any droplets that enter the helmet for future Extravehicular Activities (EVAs). This included adding absorbent materials into the interior of the helmet. But before a mitigation strategy can be implemented, it must first be proven to be safe. Towards this aim, a computational fluid dynamics (CFD) analysis was done tracing the paths of particulates potentially generated by the absorbent material. The objective was to characterize the risk these particulates pose for inspiration and eye irritation by tracking what percentage of particulates contact the suit-wearer’s face, eyes, or mouth. The model consisted of a human mannikin head and torso inside the EMU suit and helmet. The software used was ANSYS Fluent, with discrete phase modeling enabled to generate and track the particulates within the ventilation flow of the helmet.

Abigail Rose Baukus↗

Assessment of HAB Particulate Tracing in EMU Helmet in Support of Eva 80

After water was reported in the EMU helmet during ISS US EVA-80, mitigation strategies were created to attempt to arrest the motion of any droplets that enter the helmet for future Extravehicular Activities (EVAs). This included adding absorbent materials into the interior of the helmet. But before a mitigation strategy can be implemented, it must first be proven to be safe. Towards this aim, a computational fluid dynamics (CFD) analysis was done tracing the paths of particulates potentially generated by the absorbent material. The objective was to characterize the risk these particulates pose for inspiration and eye irritation by tracking what percentage of particulates contact the suit-wearer’s face, eyes, or mouth. The model consisted of a human mannikin head and torso inside the EMU suit and helmet. The software used was ANSYS Fluent, with discrete phase modeling enabled to generate and track the particulates within the ventilation flow of the helmet.

Abigail Baukus↗

Assessment of HAB Particulate Tracing in EMU Helmet in Support of Eva 80

After water was reported in the EMU helmet during ISS US EVA-80, mitigation strategies were created to attempt to arrest the motion of any droplets that enter the helmet for future Extravehicular Activities (EVAs). This included adding absorbent materials into the interior of the helmet. But before a mitigation strategy can be implemented, it must first be proven to be safe. Towards this aim, a computational fluid dynamics (CFD) analysis was done tracing the paths of particulates potentially generated by the absorbent material. The objective was to characterize the risk these particulates pose for inspiration and eye irritation by tracking what percentage of particulates contact the suit-wearer’s face, eyes, or mouth. The model consisted of a human mannikin head and torso inside the EMU suit and helmet. The software used was ANSYS Fluent, with discrete phase modeling enabled to generate and track the particulates within the ventilation flow of the helmet.

Abigail Baukus↗