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All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Galactic Dark Matter Halos and Globular Cluster Populations. III. Extension to Extreme Environments

The total mass M{sub GCS} in the globular cluster (GC) system of a galaxy is empirically a near-constant fraction of the total mass M{sub h}≡M{sub bary}+M{sub dark} of the galaxy across a range of 10{sup 5} in galaxy mass. This trend is radically unlike the strongly nonlinear behavior of total stellar mass M {sub ⋆} versus M {sub h}. We discuss extensions of this trend to two more extreme situations: (a) entire clusters of galaxies and (b) the ultra-diffuse galaxies (UDGs) recently discovered in Coma and elsewhere. Our calibration of the ratio η{sub M}=M{sub GCS}/M{sub h} from normal galaxies, accounting for new revisions in the adopted mass-to-light ratio for GCs, now gives η{sub M}=2.9×10{sup −5} as the mean absolute mass fraction. We find that the same ratio appears valid for galaxy clusters and UDGs. Estimates of η{sub M} in the four clusters we examine tend to be slightly higher than for individual galaxies, but more data and better constraints on the mean GC mass in such systems are needed to determine if this difference is significant. We use the constancy of η{sub M} to estimate total masses for several individual cases; for example, the total mass of the Milky Way is calculated to be M{sub h}=1.1×10{sup 12} M{sub ⊙}. Physical explanations for the uniformity of η{sub M} are still descriptive, but point to a picture in which massive dense star clusters in their formation stages were relatively immune to the feedback that more strongly influenced lower-density regions where most stars form.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1981

A stochastic-dynamic model for global atmospheric mass-field statistics

Global atmospheric mass field error correlations based on satellite observations and on numerical forecasts show strong and systematic latitude dependence. A model for the latitude dependent spatial correlation structure of mass field forecast errors is derived from dynamical considerations. Three methods of solution were tested. In the first method, the equation was solved by expansion in spherical harmonics, and the correlation function was computed analytically using the expansion coefficients. In the second method, the finite difference equivalent of the equation was solved using a fast poisson solver. The correlation function was computed using stratified sampling of the individual realizations. In the third method, a higher order equation was derived, and solved directly in finite differences by two successive applications of the fast poisson solver. The three methods were compared for accuracy and efficiency, and the third method was chosen as clearly superior.

Ghil, M.↗
NASA NTRS2014

Biomechanics of the Treadmill Locomotion on the International Space Station

Exercise prescriptions completed by International Space Station (ISS) crewmembers are typically based upon evidence obtained during ground-based investigations, with the assumption that the results of long-term training in weightlessness will be similar to that attained in normal gravity. Coupled with this supposition are the assumptions that exercise motions and external loading are also similar between gravitational environments. Normal control of locomotion is dependent upon learning patterns of muscular activation and requires continual monitoring of internal and external sensory input [1]. Internal sensory input includes signals that may be dependent on or independent of gravity. Bernstein hypothesized that movement strategy planning and execution must include the consideration of segmental weights and inertia [2]. Studies of arm movements in microgravity showed that individuals tend to make errors but that compensation strategies result in adaptations, suggesting that control mechanisms must include peripheral information [3-5]. To date, however, there have been no studies examining a gross motor activity such as running in weightlessness other than using microgravity analogs [6-8]. The objective of this evaluation was to collect biomechanical data from crewmembers during treadmill exercise before and during flight. The goal was to determine locomotive biomechanics similarities and differences between normal and weightless environments. The data will be used to optimize future exercise prescriptions. This project addresses the Critical Path Roadmap risks 1 (Accelerated Bone Loss and Fracture Risk) and 11 (Reduced Muscle Mass, Strength, and Endurance). Data were collected from 7 crewmembers before flight and during their ISS missions. Before launch, crewmembers performed a single data collection session at the NASA Johnson Space Center. Three-dimensional motion capture data were collected for 30 s at speeds ranging from 1.5 to 9.5 mph in 0.5 mph increments with a 12-camera system. During flight, each crewmember completed up to 6 data collection sessions spread across their missions, performing their normal exercise prescription for the test day, resulting in varying data collection protocols between sessions. Motion data were collected by a single HD video camera positioned to view the crewmembers' left side, and tape markers were placed on their feet, legs, and neck on specific landmarks. Before data collection, the crewmembers calibrated the video camera. Video data were collected during the entire exercise session at 30 Hz. Kinematic data were used to determine left leg hip, knee, and ankle range of motion and contact time, flight time, and stride time for each stride. 129 trials in weightlessness were analyzed. Mean time-normalized strides were found for each trial, and cross-correlation procedures were used to examine the strength and direction of relationships between segment movement pattern timing in each gravitational condition. Cross-correlation analyses between gravitational conditions revealed highly consistent movement patterns at each joint. Peak correlation coefficients occurred at 0% phase, indicating there were no lags in movement timing. Joint ranges of motion were similar between gravitational conditions, with some slight differences between subjects. Motion patterns in weightlessness were highly consistent at a given speed with those occurring in 1G, indicating that despite differing sensory input, subjects maintain running kinematics. The data suggest that individuals are capable of compensating for loss of limb weight when creating movement strategies. These results have important implications for creating training programs for use in weightlessness as practitioners can have greater confidence in running motions transferring across gravitational environments. Furthermore, these results have implications for use by researchers investigating motor control mechanisms and investigating hypotheses related to movement strategies when using sensory input that is dependent upon gravity.

DeWitt, John↗
DOE OSTI2014

A study on planning organ at risk volume for the rectum using cone beam computed tomography in the treatment of prostate cancer

In this study, we analyzed planning organ at risk volume (PRV) for the rectum using a series of cone beam computed tomographies (CBCTs) acquired during the treatment of prostate cancer and evaluated the dosimetric effect of different PRV definitions. Overall, 21 patients with prostate cancer were treated radically with 78 Gy in 39 fractions had in total 418 CBCTs, each acquired at the end of the first 5 fractions and then every alternate fraction. The PRV was generated from the Boolean sum volume of the rectum obtained from first 5 fractions (PRV-CBCT-5) and from all CBCTs (PRV-CBCT-All). The PRV margin was compared at the superior, middle, and inferior slices of the contoured rectum to compare PRV-CBCT-5 and PRV-CBCT-All. We also compared the dose received by the planned rectum (Rectum-computed tomography [CT]), PRV-CBCT-5, PRV-CBCT-All, and average rectum (CBCT-AV-dose-volume histogram [DVH]) at critical dose levels. The average measured rectal volume for all 21 patients for Rectum-CT, PRV-CBCT-5, and PRV-CBCT-All was 44.3 ± 15.0, 92.8 ± 40.40, and 121.5 ± 36.7 cm{sup 3}, respectively. For PRV-CBCT-All, the mean ± standard deviation displacement in the anterior, posterior, right, and left lateral directions in centimeters was 2.1 ± 1.1, 0.9 ± 0.5, 0.9 ± 0.8, and 1.1 ± 0.7 for the superior rectum; 0.8 ± 0.5, 1.1 ± 0.5, 1.0 ± 0.5, and 1.0 ± 0.5 for the middle rectum; and 0.3 ± 0.3; 0.9 ± 0.5; 0.4 ± 0.2, and 0.5 ± 0.3 for the inferior rectum, respectively. The first 5 CBCTs did not predict the PRV for individual patients. Our study shows that the PRV margin is different for superior, middle, and the inferior parts of the rectum, it is wider superiorly and narrower inferiorly. A uniform PRV margin does not represent the actual rectal variations during treatment for all treatment fractions. The large variation in interpatient rectal size implies a potential role for adaptive radiotherapy for prostate cancer.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
NASA NTRS1973

Scaling aircraft noise perception.

Following a brief review of the background to the study, an extensive experiment is described which was undertaken to assess the practical differences between numerous alternative methods for calculating the perceived levels of individual aircraft flyover wounds. One hundred and twenty recorded sounds, including jets, turboprops, piston aircraft and helicopters were rated by a panel of subjects in a pair comparison test. The results were analyzed to evaluate a number of noise rating procedures, in terms of their ability to accurately estimate both relative and absolute perceived noise levels over a wider dynamic range (84-115 dB SPL) than had generally been used in previous experiments. Performances of the different scales were examined in detail for different aircraft categories, and the merits of different band level summation procedures, frequency weighting functions, duration and tone corrections were investigated.

Ollerhead, J. B.↗
DOE OSTI2019

Dataset: Inferring Thermal Comfort using Body Shape Information Utilizing Depth Sensors

Thermal comfort is very important for well-being and productivity of building occupants. It has been shown that body shape is a useful feature to determine thermal comfort of individuals [2]. It is because, the heat dissipation rate of individuals depends on the body surface area. As a result, a tall and skinny person can tolerate higher room temperature than a rounded body shape person [5]. In order to test this hypothesis, we performed a year-long experiment in 2017, where we recruited 77 participants and put each of them in a thermally controlled conference room in CMU for 3 hours and recorded their subjective responses regarding thermal comfort at different temperature ranging from 60°F to 80°F. In addition, we collected depth data of individuals using a vertically mounted Microsoft Kinect for XBOX One at the entrance of the conference room to capture their body shape. We also collected biometric features (e.g., Galvanic Skin Response (GSR), skin temperature) using a Microsoft Health Band worn by the subjects. The resulting dataset provides rich information regarding how different features can be used to infer thermal comfort of the individuals.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
NASA NTRS1995

Unnatural selection in chemical systems

The theory of evolution through natural selection was proposed by Darwin and Wallace to explain how the characteristics of populations of animals change with time. An examination of their assumptions shows that the theory has much broader application than they originally envisaged. We now know that in appropriate environments RNA molecules or computer viruses, for example, can evolve. The adventure with which we are concerned is the quest for chemical systems that undergo processes analogous to Darwinian selection in the test tube. The search is not restricted to systems that are closely related to nucleic acids, although most of the available experimental evidence concerns such systems. A population of molecules satisfies all the requirements of the theory is there are different kinds of molecules in the population and if each individual molecule can direct the formation of copies of itself, then a population of molecules will adapt to a varying environment by changing its composition so as to maintain as high as possible a rate of replication. Sol Spiegelman is the inventor of 'unnatural selection'. He showed clearly that populations of RNA molecules evolve when replicated repeatedly by Q beta RNA polymerase under a chosen set of adverse reaction conditions. In the systems that he studied, the initial population was fairly homogeneous and much of the variation was created during the course of the experiment by mutation, that is, error of replication. The term 'unnatural selection' will be used loosely to describe evolution of nucleic acids or other replicatable polymers in vitro. The term 'Natural Selection' will be reserved for the evolution of living organisms and their viruses. Natural Section usually involves the coevolution of nucleic acids and proteins, while 'unnatural selection', as practiced so far, allows replicating nucleic acids to evolve but hold constant the enzymes that catalyze replication. It is widely believed that biology based on DNA, RNA, and proteins was preceded by the biology of an 'RNA world' in which enzymes were composed of RNA alone. The origin of RNA replication is thus the central puzzle of the origins of life. Consequently, RNA-catalyzed RNA replication is presently one of the main goals of experimental work on unnatural selection. However, there is also a more distant goal, namely, to achieve replication and selection in systems unrelated to RNA. These different systems are discussed in this article.

Orgel, Leslie E.↗
NASA NTRS1972

Preliminary results on interstellar reddening as deduced from filter photometry

Filter photometry has been used to derive the interstellar reddening law from stars through the study of a single spectral type, B0. The deficiency in the far ultraviolet flux of a supergiant relative to a main sequence star is compared with the difference in the flux distribution due to a change of one spectral class. Individual interstellar reddening curves show the general feature reported by Stecher (1969) and by Bless and Savage (1970). There is a large amount of scatter in the far ultraviolet which may be partially due to a real difference in interstellar extinction and partially due to observational inaccuracy.

Laget, M.↗
DOE OSTI2021

Aerosol Composition, Mixing State, and Phase State of Free Tropospheric Particles and Their Role in Ice Cloud Formation

The prediction of ice cloud formation in the atmosphere remains challenging. Free tropospheric aerosols can act as ice nucleating particles (INPs), affecting cloud properties and precipitation. The physicochemical properties of free tropospheric particles are modified upon long-range transport by different atmospheric processes. These modifications affect the ice formation potential of individual particles. We investigated free tropospheric particles collected at the remote Pico Mountain Observatory at 2225m a.s.l. in the North Atlantic Ocean using multimodal microspectroscopy and chemical imaging techniques. We probed their ice nucleation activity using an ice nucleation stage interfaced with an environmental scanning electron microscope. Retroplume analysis, chemical imaging, and micro-spectroscopy analysis indicated that the size-resolved chemical composition, mixing state, and phase state of the articles with similar aging times but different transport patterns were substantially different. Relative humidity-dependent glass transition temperatures estimated from meteorological conditions were consistent with the observed organic component of the particles' phase. More viscous (solid and semi-solid-like) particles are more ice active in deposition mode at temperature ranging from 205-220 K than those less viscous particles. Finally, this study provides a better understanding of the phase and mixing state of long range transported free tropospheric aerosols and their role in ice cloud formation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Differential cellular responses in healthy mice and in mice with established airway inflammation when exposed to hematite nanoparticles

The aim of this study was to investigate the inflammatory and immunological responses in airways and lung-draining lymph nodes (LDLNs), following lung exposure to iron oxide (hematite) nanoparticles (NPs). The responses to the hematite NPs were evaluated in both healthy non-sensitized mice, and in sensitized mice with an established allergic airway disease. The mice were exposed intratracheally to either hematite NPs or to vehicle (PBS) and the cellular responses were evaluated on days 1, 2, and 7, post-exposure. Exposure to hematite NPs increased the numbers of neutrophils, eosinophils, and lymphocytes in the airways of non-sensitized mice on days 1 and 2 post-exposure; at these time points the number of lymphocytes was also elevated in the LDLNs. In contrast, exposing sensitized mice to hematite NPs induced a rapid and unspecific cellular reduction in the alveolar space on day 1 post-exposure; a similar decrease of lymphocytes was also observed in the LDLN. The results indicate that cells in the airways and in the LDLN of individuals with established airway inflammation undergo cell death when exposed to hematite NPs. A possible explanation for this toxic response is the extensive generation of reactive oxygen species (ROS) in the pro-oxidative environment of inflamed airways. This study demonstrates how sensitized and non-sensitized mice respond differently to hematite NP exposure, and it highlights the importance of including individuals with respiratory disorders when evaluating health effects of inhaled nanomaterials. - Highlights: • Hematite NPs induce differential responses in airways of healthy and allergic mice. • Hematite induced an airway inflammation in healthy mice. • Hematite induced cellular reduction in the alveolus and lymph nodes of allergic mice. • Cell death is possible due to extensive pro-oxidative environment in allergic mice. • It is important to include sensitive individuals when valuing health effects of NPs.

60 APPLIED LIFE SCIENCES↗
NASA NTRS1996

Software Engineering Technology Infusion Within NASA

Abstract technology transfer is of crucial concern to both government and industry today. In this paper, several software engineering technologies used within NASA are studied, and the mechanisms, schedules, and efforts at transferring these technologies are investigated. The goals of this study are: 1) to understand the difference between technology transfer (the adoption of a new method by large segments of an industry) as an industry-wide phenomenon and the adoption of a new technology by an individual organization (called technology infusion); and 2) to see if software engineering technology transfer differs from other engineering disciplines. While there is great interest today in developing technology transfer models for industry, it is the technology infusion process that actually causes changes in the current state of the practice.

Zelkowitz, Marvin V.↗
NASA NTRS2004

From Present Surveying to Future Prospecting of the Asteroid Belt

We have applied a future mission architecture, the Autonomous Nano-Technology Swarm (ANTS), to a proposed mission for in situ survey, or prospecting, of the asteroid belt, the Prospecting Asteroid Mission (PAM) as part of a NASA 2003 Revolutionary Aerospace Concept (RASC) study. ANTS architecture builds on and advances recent trends in robotics, artificial intelligence, and materials processing to minimize costs and maximize effectiveness of space operations. PAM and other applications have been proposed for the survey of inaccessible, high surface area populations of great interest from the standpoint of resources and/or solar system origin. The ANTS architecture is inspired by the success of social insect colonies, a success based on the division of labor within the colonies in two key ways: 1) within their specialties, individual specialists generally outperform generalists, and 2) with sufficiently efficient social interaction and coordination, the group of specialists generally outperforms the group of generalists. Thus systems designed as ANTS are built from potentially very large numbers of highly autonomous, yet socially interactive, elements. The architecture is self-similar in that elements and sub-elements of the system may also be recursively structured as ANTS on scales ranging from microscopic to interplanetary distances. Here, we analyze requirements for the mission application at the low gravity target end of the spectrum, the Prospecting Asteroid Mission (PAM), and for specialized autonomous operations which would support this mission. ANTS as applied to PAM involves the activities of hundreds of individual specialist 'sciencecraft'. Most of them, called Workers, carry and operate eight to nine different scientific instruments, as listed in the table, including spectrometers, ranging and radio science devices, and imagers. The remaining specialists, Messenger/Rulers, provide communication and coordination functions among specialists operating autonomously as individuals, team members, and subswarms.

Clark, P. E.↗
NASA NTRS2006

Mn-53-Cr-53 Systematics of R-Chondrite NWA 753

Chondrules and chondrites are interpreted as objects formed in the early solar system, and it is important to study them in order to elucidate its evolution. Here, we report the study of the Mn-Cr systematics of the R-Chondrite NWA753 and compare the results to other chondrite data. The goal was to determine Cr isotopic and age variations among chondrite groups with different O-isotope signatures. The Mn-53-Cr-53 method as applied to individual chondrules [1] or bulk chondrites [2] is based on the assumption that 53Mn was initially homogeneously distributed in that portion the solar nebula where the chondrules and/or chondrites formed. However, different groups of chondrites formed from regions of different O-isotope compositions. So, different types of chondrites also may have had different initial Mn-53 abundances and/or Cr isotopic compositions. Thus, it is important to determine the Cr isotopic systematics among chondrites from various chondrite groups. We are studying CO-chondrite ALH83108 and Tagish Lake in addition to R-Chondrite NWA753. These meteorites have very distinct O-isotope compositions (Figure 1).

Jogo, K.↗
NASA NTRS2019

Constraint-Based Off-Nominal Behavior Modeling for Europa Clipper

The risk analysis for the Europa Clipper mission evaluates the probability of mission failure based on the failure rates of individual components and dependencies among them. The probabilities are calculated by integrating over the intervals of time within which a fault occurs, accounting for an infinite number of cases. The response of the spacecraft to different faults can result in different schedules of activities, changing the intervals of integration. Europa currently uses models of spacecraft systems and components to simulate individual flight scenarios. The goal is to develop a framework for integrating, automating, and improving this modeling process. We describe an approach to generating the schedules for the different fault cases and determining the intervals for faults. It is not enough to just simulate individual cases because we are working with continuous variables that generate an infinite number of possible futures. Instead, we determine time windows within which certain faults can occur and use these time windows as bounds for integration. We found that determining these time windows is a constraint optimization problem. In order to represent these problems, we employ a language based on ontologies of behavior and scenarios. The language enables us to specify constraints in a simple, declarative syntax. A constraint-based analysis engine uses the declarative specification to identify bounds on system parameters and fill in details of behavior. For example, we created a detailed model of power generation, power use, and the corresponding effects on the battery in order to determine when an undervoltage fault can occur. An undervoltage during a trajectory correction maneuver requires that thrusting be interrupted for just enough time to recharge the battery such that the maneuver can be completed within battery limits. This behavior is generated based on the model to minimize the interruption time. For certain scenarios the constraint optimization problems were simple enough to be solved by hand, but the framework made the process substantially faster. It also produced solutions to other problems that we could not solve by hand or with existing tools and allowed us to generate and run many scenarios at once. The scenario language and engine greatly simplified the process of identifying time bounds and separating cases.

Everline, Chester J.↗
DOE OSTI2014

Genetic Factors Affecting Susceptibility to Low Dose & Low Dose-Rate Radiation

Our laboratory has, among other things, developed and used the gamma H2AX focus assay and other chromosomal and cell killing assays to show that differences in this DNA double strand break (dsb) related response can be clearly and distinctly demonstrated for cells which are mildly hyper-radiosensitive such as those associated with A-T heterozygosity. We have found this level of mild hypersensitivity for cells from some 20 to 30 % of apparently normal individuals and from apparently normal parents of Retinoblastoma patients. We found significant differences in gene expression in somatic cells from unaffected parents of Rb patients as compared with normal controls, suggesting that these parents may harbor some as yet unidentified genetic abnormality. In other experiments we sought to determine the extent of differences in normal human cellular reaponses to radiation depending on their irradiation in 2D monolayer vs 3D organized acinar growth conditions. We exmined cell reproductive death, chromosomal aberration induction, and the levels of γ-H2AX foci in cells after single acute gamma-ray doses and immediately after 20 hours of irradiation at a dose rate of 0.0017 Gy/min. We found no significant differences in the dose-responses of these cells under the 2D or 3D growth conditions. While this does not mean such differences cannot occur in other situations, it does mean that they do not generally or necessarily occur. In another series of studies in collaboration with Dr Chuan Li, with supprt from this current grant. We reported a role for apoptotic cell death in promoting wound healing and tissue regeneration in mice. Apoptotic cells released growth signals that stimulated the proliferation of progenitor or stem cells. In yet another collaboration with Dr, B. Chen with funds from this grant, the relative radiosensitivity to cell killing as well as chromosomal instability of 13 DNA-PKcs site-directed mutant cell lines (defective at phosphorylation sites or kinase activity) were examined after exposure of synchronized G1 cells to 137Cs c rays. DNA-PKcs mutant cells defective in phosphorylation at multiple sites withinthe T2609 cluster or within the PI3K domain displayed extreme radiosensitivity. Cells defective at the S2056 cluster or T2609 single site alone were only mildly radiosensitive, but cells defective at even one site in both the S2056 and T2609 clusters were maximally radiosensitive. Thus a synergism between the capacity for phosphorylation at the S2056 and T2609 clusterswas found to be critical for induction of radiosensitivity.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗
DOE OSTI2015

Forensic analysis of the microbiome of phones and shoes

Background: Microbial interaction between human-associated objects and the environments we inhabit may have forensic implications, and the extent to which microbes are shared between individuals inhabiting the same space may be relevant to human health and disease transmission. In this study, two participants sampled the front and back of their cell phones, four different locations on the soles of their shoes, and the floor beneath them every waking hour over a 2-day period. A further 89 participants took individual samples of their shoes and phones at three different scientific conferences. Results: Samples taken from different surface types maintained significantly different microbial community structures. The impact of the floor microbial community on that of the shoe environments was strong and immediate, as evidenced by Procrustes analysis of shoe replicates and significant correlation between shoe and floor samples taken at the same time point. Supervised learning was highly effective at determining which participant had taken a given shoe or phone sample, and a Bayesian method was able to determine which participant had taken each shoe sample based entirely on its similarity to the floor samples. Both shoe and phone samples taken by conference participants clustered into distinct groups based on location, though much more so when an unweighted distance metric was used, suggesting sharing of low-abundance microbial taxa between individuals inhabiting the same space. In conclusion, correlations between microbial community sources and sinks allow for inference of the interactions between humans and their environment.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Quantitative texture analysis at the WAND 2 and HIDRA diffractometers

Data collection and analysis strategies have been developed for efficient and reliable crystallographic texture measurements at two recently upgraded neutron diffractometers: the Wide Angle Neutron Diffractometer Squared (WAND 2 ) and the High Intensity Diffractometer for Residual Stress Analysis (HIDRA) at the High Flux Isotope Reactor located at Oak Ridge National Laboratory. These methods are demonstrated using measurements on a variety of textured samples, including multi-phase steel composites and polycrystalline calcite (CaCO 3 ). Reference measurements were also made at VULCAN, the engineering diffractometer located at the Spallation Neutron Source. The texture data obtained on the different instruments are in agreement, and WAND 2 is more time efficient than HIDRA. Two analysis methods were investigated, single-peak fitting to obtain individual pole figures for inversion and Rietveld texture analysis using MAUD. Here, the impact of the differences between the various textures obtained was evaluated through the calculation of diffraction elastic constants, which is one application of the texture data collected. Both instruments were found to provide texture data that are suitable for complementing other analyses, such as residual stress mapping.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Machine Learning Reveals the Critical Interactions for SARS-CoV-2 Spike Protein Binding to ACE2

SARS-CoV and SARS-CoV-2 bind to the human ACE2 receptor in practically identical conformations, although several residues of the receptor-binding domain (RBD) differ between them. Herein, we have used molecular dynamics (MD) simulations, machine learning (ML), and free-energy perturbation (FEP) calculations to elucidate the differences in binding by the two viruses. Although only subtle differences were observed from the initial MD simulations of the two RBD–ACE2 complexes, ML identified the individual residues with the most distinctive ACE2 interactions, many of which have been highlighted in previous experimental studies. FEP calculations quantified the corresponding differences in binding free energies to ACE2, and examination of MD trajectories provided structural explanations for these differences. Lastly, the energetics of emerging SARS-CoV-2 mutations were studied, showing that the affinity of the RBD for ACE2 is increased by N501Y and E484K mutations but is slightly decreased by K417N.

60 APPLIED LIFE SCIENCES↗