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Constraint-based modelling captures the metabolic versatility of Desulfovibrio vulgaris

A refined Desulfovibrio vulgaris Hildenborough flux balance analysis (FBA) model (iJF744) was developed, incorporating 1016 reactions that include 744 genes and 951 metabolites. A draft model was first developed through automatic model reconstruction using the ModelSeed Server and then curated based on existing literature. The curated model was further refined by incorporating three recently proposed redox reactions involving the Hdr-Flx and Qmo complexes and a lactate dehydrogenase (LdhAB, DVU 3027-3028) indicated by mutation and transcript analyses to serve electron transfer reactions central to syntrophic and respiratory growth. Eight different variations of this model were evaluated by comparing model predictions to experimental data determined for four different growth conditions -three for sulfate respiration (with lactate, pyruvate or H2/CO2-acetate) and one for fermentation in syntrophic coculture. The final general model supports (i) a role for Hdr-Flx in the oxidation of DsrC and ferredoxin, and reduction of NAD+ in a flavin-based electron confurcating reaction sequence, (ii) a function of the Qmo complex in receiving electrons from the menaquinone pool and potentially from ferredoxin to reduce APS and (iii) a reduction of the soluble DsrC by LdhAB and a function of DsrC in electron transfer reactions other than sulfite reduction.

59 BASIC BIOLOGICAL SCIENCES↗

Roles for epigenetics in wood formation and stress response intrees–from basic biology to forest management

Annual model and crop species have been the subject of most epigenetic studies for plants. In contrast to annuals, forest trees persist on natural landscapes and experience environmental variation within and across seasons, years, and decades or even centuries. Most forest trees species are undomesticated and typically grown on variable landscapes with no irrigation or application of agricultural chemicals. Forest trees must thus rely on their inherent ability to alter growth and physiology to mitigate the effects of changing abiotic and biotic stressors. Like other plants, trees have mechanisms encoded in their genomic DNA sequence that can respond directly to stress events such as drought or heat. Hypothetically, it would be highly advantageous to join these mechanisms with a dynamic “memory” of past exposure to stress. It is now well established that annual model and crop plants can establish epigenetic-based memory of stress events that support more rapid and robust response to stress in the future. Here, evidence is discussed for epigenetic regulation and “memory” in two fundamental biological processes in trees, wood formation and abiotic stress response. Wood formation is an ideal trait for epigenetic research in trees, as wood formation is highly responsive to environmental conditions and includes multiple rapid developmental changes as cells adopt distinct fates within complex tissues. This is followed by a discussion of research needs that would provide the foundation for new epigenetic applications for forestry.

Groover, Andrew↗

Newton's method: A link between continuous and discrete solutions of nonlinear problems

Newton's method for nonlinear mechanics problems replaces the governing nonlinear equations by an iterative sequence of linear equations. When the linear equations are linear differential equations, the equations are usually solved by numerical methods. The iterative sequence in Newton's method can exhibit poor convergence properties when the nonlinear problem has multiple solutions for a fixed set of parameters, unless the iterative sequences are aimed at solving for each solution separately. The theory of the linear differential operators is often a better guide for solution strategies in applying Newton's method than the theory of linear algebra associated with the numerical analogs of the differential operators. In fact, the theory for the differential operators can suggest the choice of numerical linear operators. In this paper the method of variation of parameters from the theory of linear ordinary differential equations is examined in detail in the context of Newton's method to demonstrate how it might be used as a guide for numerical solutions.

Thurston, G. A.↗

Nonradial Pulsation and Mass Loss in Early B Stars

It has been firmly established that nonradial pulsation (NRP) probably occurs in nearly all sharp-lined early B stars near the main sequence. A recent breakthrough occurred with the discovery of quasi emission/absorption bumps moving across the line profiles of the rapid rotators zeta Oph and alpha Vir. It was found that an intermediate-1 (1=8) NRP mode is responsible for these features in zeta Oph. Some 20 Be and Bn stars were monitored and convincing evidence for NRP in 13 of them was found. Line profile variations suggestive of NRP in the other 7 were also discovered. A search for line profile variables among moderate rotators has turned up NRP in epsilon and eta Lep, with v sin i's of 140 and 70 km/sec, respectively. It now seems that NRP can be present at all rotational velocities with equal frequency (near 100%! . However, at most 20% of these stars exhibit detectable photometric variations.

Penrod, G. D.↗

PersGNN: Applying Topological Data Analysis and Geometric Deep Learning to Structure-Based Protein Function Prediction

Understanding protein structure-function relationships is a key challenge in computational biology, with applications across the biotechnology and pharmaceutical industries. While it is known that protein structure directly impacts protein function, many functional prediction tasks use only protein sequence. In this work, we isolate protein structure to make functional annotations for proteins in the Protein Data Bank in order to study the expressiveness of different structure-based prediction schemes. We present PersGNN - an end-to-end trainable deep learning model that combines graph representation learning with topological data analysis to capture a complex set of both local and global structural features. While variations of these techniques have been successfully applied to proteins before, we demonstrate that our hybridized approach, PersGNN, outperforms either method on its own as well as a baseline neural network that learns from the same information. PersGNN achieves a 9.3% boost in area under the precision recall curve (AUPR) compared to the best individual model, as well as high F1 scores across different gene ontology categories, indicating the transferability of this approach.

Swenson, Nicolas↗

Dimensionality Reduction Algorithms for Big Nuclear Data Streams with Application to SCALE Cross Sections

A central problem in performing accurate nuclear reactor simulations is the ability to capture the changes in the few group microscopic cross sections as functions of system state, e.g. moderator density, fuel temperature, or neutron spectrum, and time and/or burnup of the fuel. For most reactor simulation scenarios, this results in huge data stream, which must be interpolated as needed by downstream calculations (e.g., core-wide simulation). This is typically accomplished by using sophisticated interpolating functions to capture the few-group variations over the wide range of conditions expected during operation. To address handling this big data, this paper explores the use of dimensionality reduction (DR) techniques to identify the true dimensionality of the data prior to its use in the calculations. This could significantly reduce the computational cost required for data processing/manipulation, thus reducing a significant portion of the total calculations time. By way of an example, in the current version of the ORIGEN-ARP module, the assembly-averaged microscopic cross sections at different conditions, e.g., fuel enrichments, irradiation history and water density, which are calculated using the TRITON sequence and interpolated on-demand by the ARP module to model assembly depletion for a wide range of assembly types (e.g. Westinghouse 17x17 and GE 9x9) over a wide range of conditions. This approach typically results in ∼1 GB per assembly type, which although not insurmountable, can be impractical for distribution. and it is the premise of this paper that most of this data is heavily correlated and hence can take great benefit of condensation via DR. To demonstrate DR, the proposed algorithm is applied to the nuclear data streams generated by SCALE 6.1. Using the depletion sequence (TRITON), microscopic cross sections are calculated for a mixed oxide (MOX) fuel assembly design at a representative range of fuel enrichments and fuel burnup. In conventional core simulators, multi dimensional interpolation of these cross sections is used to provides neutronics feedback due to local conditions without returning to expensive TRITON calculations for every change. This paper shows that dimensionality reduction can help compress the size of the cross section data without sacrificing the accuracy of their reconstruction at all conditions of interest. This work explores the application of dimensionality reduction algorithms to nuclear data streams typically employed in support of conventional full-core reactor calculations which rely on interpolation of pre-calculated microscopic cross sections. In particular, analysis of the few group MOX cross sections revealed that a large degree of dependencies exist between the few-group cross sections, which can be revealed via range-finding algorithms. Specifically, correlations between different reaction types for the same isotope have been identified, and correlations between different enrichments and correlations across different isotopes have been identified. This paper demonstrates that the reduction errors can be quantified, and they are uncorrelated with the range of variations for the various cross sections. In future work, we will focus on identifying the smallest rank that takes into account all types of correlations across the range of conditions used to model cross section variations. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Assessing Microbial Communities Related to Mercury Transformations in Contaminated Streambank Soils

In nature, the bioaccumulative potent neurotoxin methylmercury (MeHg) is produced from inorganic mercury (Hg) predominantly by anaerobic microorganisms. Hg-contaminated soils are a potential source of MeHg due to microbial activity. We examine streambank soils collected from the contaminated East Fork Poplar Creek (EFPC) in Tennessee, USA, where seasonal variations in MeHg levels have been observed throughout the year, suggesting active microbial Hg methylation. In this study, we characterized the microbial community in contaminated bank soil samples collected from two locations over a period of one year and compared the results to soil samples from an uncontaminated reference site with similar geochemistry (n = 12). Microbial community composition and diversity were assessed by 16S rRNA gene amplicon sequencing. Furthermore, to isolate potential methylators from soils, enrichment cultures were prepared using selective media. A set of three clade-specific primers targeting the gene hgcA were used to detect Hg methylators among the δ-Proteobacteria in EFPC bank soils across all seasons. Two families among the δ-Proteobacteria that have been previously associated with Hg methylation, Geobacteraceae and Syntrophobacteraceae, were found to be predominant with relative abundances of 0.13% and 4.0%, respectively. However, in soil enrichment cultures, Firmicutes were predominant among families associated with Hg methylation. Specifically, Clostridiaceae and Peptococcaceae and their genera Clostridium and Desulfosporosinus were among the ten most abundant genera with relative abundances of 2.6% and 1.7%, respectively. These results offer insights into the role of microbial communities on Hg transformation processes in contaminated bank soils in EFPC. Identifying the biogeochemical drivers of MeHg production is critical for future remediation efforts.

54 ENVIRONMENTAL SCIENCES↗

United States Department of Energy severe accident research following the Fukushima Daiichi accidents

The U.S. Department of Energy (DOE) has played a major role in the U.S. response to the events at Fukushima Daiichi. During the first several weeks following the accident, U.S. assistance efforts were guided by results from a significant and diverse set of analyses. In the months that followed, a coordinated analysis activity aimed at gaining a more thorough understanding of the accident sequence was completed using laboratory-developed, system-level best-estimate accident analysis codes, while a parallel analysis was conducted by U.S. industry. A comparison of predictions for Unit 1 from these two studies indicated significant differences between MAAP and MELCOR results for key plant parameters, such as in-core hydrogen production. On that basis, a crosswalk was completed to determine the key modeling variations that led to these differences. In parallel with these activities, it became clear that there was a need to perform a technology gap evaluation on accident-tolerant components and severe accident analysis methodologies with the goal of identifying any data and/or knowledge gaps that may exist given the current state of light water reactor (LWR) severe accident research and augmented by insights from Fukushima. In addition, there is growing international recognition that data from Fukushima could significantly reduce uncertainties related to severe accident progression, particularly for boiling water reactors. On these bases, a group of U. S. experts in LWR safety and plant operations was convened by the DOE Office of Nuclear Energy (DOE-NE) to complete technology gap analysis and Fukushima forensics data needs identification activities. The results from these activities were used as the basis for refining DOE-NE's severe accident research and development (R&D) plan. Finally, this paper provides a high-level review of DOE-sponsored R&D efforts in these areas, including planned activities on accident-tolerant components and accident analysis methods.

61 RADIATION PROTECTION AND DOSIMETRY↗

Radiative transfer in planetary atmospheres

The research effort was concentrated toward comet P/Halley, although observations of other comets including Giacobini-Zinner, Hartley-Good and Thiele were made as opportunities arise. In preparing for the apparition of P/Halley, detailed predictions for the emission in the 18 cm OH transitions were made in order to assist observers and to indicate what type of data would be particularly valuable. Likewise, since occultations by the comet of background radio sources can provide unique types of information, the tracks of P/Halley and P/Giacobini-Zinner were surveyed with the NRAO Very Large Array, background sources were mapped, and a catalogue of occulted sources published. Beginning in September, 1985, regular observations of the 18 cm OH lines have been made for P/Halley using the 43 m antenna of the NRAO in Greenbank, West Virginia. These data promise to provide the most accurate time sequence for the OH emission for any comet ever obtained at radio wavelengths. From the linewidth and shape, information is obtained on the kinetics of the gas in the cometary coma. An extensive series of observations have been undertaken with 14 m antenna to study emission from the HCN molecule in P/Halley. These data provide the first definitive detection of this component of the cometary ices. Interesting variations in the production of HCN were observed with time scales less than a day. Likewise, there appeared to be variations in the ratio of the hyperfine components of the J = 1-0 transition.

Irvine, W. M.↗

Molecular structures reveal the origin of spectral variation in cryptophyte light harvesting antenna proteins

In addition to their membrane-bound chlorophyll a/c light-harvesting antenna, the cryptophyte algae have evolved a unique phycobiliprotein antenna system located in the thylakoid lumen. The basic unit of this antenna consists of two copies of an αβ protomer where the α and β subunits scaffold different combinations of a limited number of linear tetrapyrrole chromophores. While the β subunit is highly conserved, encoded by a single plastid gene, the nuclear-encoded α subunits have evolved diversified multigene families. It is still unclear how this sequence diversity results in the spectral diversity of the mature proteins. By careful examination of three newly determined crystal structures in comparison with three previously obtained, we show how the α subunit amino acid sequences control chromophore conformations and hence spectral properties even when the chromophores are identical. Previously we have shown that α subunits control the quaternary structure of the mature αβ.αβ complex (either open or closed), however, each species appeared to only harbor a single quaternary form. Here we show that species of the Hemiselmis genus contain expressed α subunit genes that encode both distinct quaternary structures. Finally, we have discovered a common single-copy gene (expressed into protein) consisting of tandem copies of a small α subunit that could potentially scaffold pairs of light harvesting units. Together, our results show how the diversity of the multigene α subunit family produces a range of mature cryptophyte antenna proteins with differing spectral properties, and the potential for minor forms that could contribute to acclimation to varying light regimes.

59 BASIC BIOLOGICAL SCIENCES↗

Disentangling plant- and environment-mediated drivers of active rhizosphere bacterial community dynamics during short-term drought

Abstract Mitigating the effects of climate stress on crops is important for global food security. The microbiome associated with plant roots, the rhizobiome, can harbor beneficial microbes that alleviate stress, but the factors influencing their recruitment are unclear. We conducted a greenhouse experiment using field soil with a legacy of growing switchgrass and common bean to investigate the impact of short-term drought severity on the recruitment of active bacterial rhizobiome members. We applied 16S rRNA and 16S rRNA gene sequencing for both crops and metabolite profiling for switchgrass. We included planted and unplanted conditions to distinguish environment- versus plant-mediated rhizobiome drivers. Differences in community structure were observed between crops and between drought and watered and planted and unplanted treatments within crops. Despite crop-specific communities, drought rhizobiome dynamics were similar across the two crops. The presence of a plant more strongly explained the rhizobiome variation in bean (17%) than in switchgrass (3%), with a small effect of plant mediation during drought observed only for the bean rhizobiome. The switchgrass rhizobiome was stable despite changes in rhizosphere metabolite profiles between planted and unplanted treatments. We conclude that rhizobiome responses to short-term drought are crop-specific, with possible decoupling of plant exudation from rhizobiome responses.

59 BASIC BIOLOGICAL SCIENCES↗

The Binary Dwarf Carbon Star SDSS J125017.90+252427.6

Even though dwarf carbon (dC) stars are universally thought to be binaries in order to explain the presence of C 2 in their spectra while still near main-sequence luminosity, direct observational evidence for their binarity is remarkably scarce. In this work, we introduce the detection of a 2.92 day periodicity in both the photometry and radial velocity of SDSS J125017.90+252427.6, an r = 16.4 dC star. This is the first photometric binary dC, and only the second dC spectroscopic binary. The relative phase of the photometric period to the spectroscopic observations suggests that the photometric variations are a reflection effect due to heating from an unseen companion. The observed radial velocity amplitude of the dC component ( K = 98.8 ± 10.7 km s -1 ) is consistent with a white dwarf companion, presumably the evolved star that earlier donated the carbon to the dC, although substantial orbital evolution must have occurred. Large synoptic photometric surveys such as the Palomar Transient Factory, which was used for this work, may prove useful for identifying binaries among the shorter-period dC stars.

79 ASTRONOMY AND ASTROPHYSICS↗

A suggested classification system for standard on-orbit shuttle flight phases

The definition of standard flight segments of phases, representing flight profile components which can be combined in various sequences to satisfy particular objectives, is a necessity for simplifying operational procedures and for minimizing the cost of flight planning, software development, and training. The critical elements are (1) a greater variety of generic segment types that may be incorporated into a given flight profile, (2) a greater variability of the order in which segments may be combined to construct a particular flight profile, and (3) a greater variation of detail within a given generic segment type. All of these variations arise basically from shuttle payload characteristics. They are manifested in a number of ways, including changes in the shuttle configuration from one flight to another.

Wilson, S. W.↗

Detection of periodic light variations in the old nova V 603 Aquilae /1918/

Periodic visible light variations of the old nova V 603 Aql (1918) were detected with the Fine Error Sensor Instrument (FES) aboard the IUE satellite. Continuous observations were carried out during more than two complete cycles. The light curve shows a broad maximum and a pronounced minimum which was covered three times, and is tentatively interpreted as an eclipse of the accretion disk around the white dwarf by the late main sequence component.

Rahe, J.↗

Solar System Dynamics

In these 18 years, the research has touched every major dynamical problem in the solar system, including: the effect of chaotic zones on the distribution of asteroids, the delivery of meteorites along chaotic pathways, the chaotic motion of Pluto, the chaotic motion of the outer planets and that of the whole solar system, the delivery of short period comets from the Kuiper belt, the tidal evolution of the Uranian arid Galilean satellites, the chaotic tumbling of Hyperion and other irregular satellites, the large chaotic variations of the obliquity of Mars, the evolution of the Earth-Moon system, and the resonant core- mantle dynamics of Earth and Venus. It has introduced new analytical and numerical tools that are in widespread use. Today, nearly every long-term integration of our solar system, its subsystems, and other solar systems uses algorithms that was invented. This research has all been primarily Supported by this sequence of PGG NASA grants. During this period published major investigations of tidal evolution of the Earth-Moon system and of the passage of the Earth and Venus through non-linear core-mantle resonances were completed. It has published a major innovation in symplectic algorithms: the symplectic corrector. A paper was completed on non-perturbative hydrostatic equilibrium.

Wisdom, Jack↗

X-Ray Production by V1647 Ori During Optical Outbursts

The pre-main-sequence (PMS) star V1647 Ori has recently undergone two optical/near-infrared (OIR) outbursts that are associated with dramatic enhancements in the stellar accretion rate. Our intensive X-ray monitoring of this object affords the opportunity to investigate whether and how the intense X-ray emission is related to PMS accretion activity. Our analysis of all 14 Chandra X-Ray Observatory observations of V1647 Ori demonstrates that variations in the X-ray luminosity of V1647 Ori are correlated with similar changes in the OIR brightness of this source during both (2003-2005 and 2008) eruptions, strongly supporting the hypothesis that accretion is the primary generation mechanism for the X-ray outbursts. Furthermore, the Chandra monitoring demonstrates that the X-ray spectral properties of the second eruption were strikingly similar to those of the 2003 eruption. We find that X-ray spectra obtained immediately following the second outburstduring which V1647 Ori exhibited high X-ray luminosities, high hardness ratios, and strong X-ray variabilityare well modeled as a heavily absorbed (N H 4 1022cm2), single-component plasma with characteristic temperatures (kT X 2-6keV) that are consistently too high to be generated via accretion shocks but are in the range expected for plasma heated by magnetic reconnection events. We also find that the X-ray absorbing column has not changed significantly throughout the observing campaign. Since the OIR and X-ray changes are correlated, we hypothesize that these reconnection events either occur in the accretion stream connecting the circumstellar disk to the star or in accretion-enhanced protostellar coronal activity.

Teets, William↗

Soil compartments (bulk soil, litter, root and rhizosphere) as main drivers of soil protistan communities distribution in forests with different nitrogen deposition

Protists, in particular bacterivores, are essential players in the rhizosphere; thus, how their interactions with bacteria and fungi affect plant productivity and soil nutrient cycles warrants more attention. Using next-generation sequencing of the 18 S rRNA gene, we investigated the distribution of two major protistan phyla, Cercozoa and Endomyxa, across four seasons, and four soil compartments - rhizosphere, root, soil and litter. The sampling was replicated in two forests in Norway and the Czech Republic, in order to test our results across biogeographic scales. Compartment had a major influence in shaping protistan communities, over and above spatial distance and seasonal variation. Protistan diversity was highest in the bulk soil while lowest in the roots, suggesting that the plants select for restricted assemblages of protists. Accordingly, only the root compartment harboured a subset of the bulk soil protistan diversity. In addition, protistan communities showed markedly different distributions according to their feeding modes, with opposite patterns for bacterivores versus omnivores and eukaryvores. The small bacterivorous flagellates (mostly Glissomonadida) were more abundant in roots, while the larger amoeboid eukaryvores (e.g. some of the Cryomonadida and vampyrellids) dominated in soil and in the rhizosphere, and the omnivores (e.g. Euglyphida and part of the Cercomonadida), also large and mostly amoeboid, were more abundant in litter. The current view of the soil microbiome is mostly focused on bacteria and fungi: this detailed study on the community distribution of protists according to their feeding modes reveals the essential role they play in each of the soil compartments, an essential precondition for a detailed understanding of the soil food web and nutrient cycling in forest.

59 BASIC BIOLOGICAL SCIENCES↗

The propagation characteristics of the plate modes of acoustic emission waves in thin aluminum plates and thin graphite/epoxy composite plates and tubes

Acoustic emission was interpreted as modes of vibration in plates. Classical plate theory was used to predict dispersion curves for the two fundamental modes and to calculate the shapes of flexural waveforms produced by vertical step function loading. There was good agreement between theoretical and experimental results for aluminum. Composite materials required the use of a higher order plate theory (Reissner-Mindlin) to get good agreement with the measured velocities. Four composite plates with different laminate stacking sequences were studied. The dispersion curves were determined from phase spectra of the time dependent waveforms. Plate modes were shown to be useful for determining the direction of source motion. Aluminum plates were loaded by breaking a pencil lead against their surface. By machining slots at angles to the plane of a plate, the direction in which the force acted was varied. Changing the source motion direction produced regular variations in the waveforms. To demonstrate applicability beyond simple plates, waveforms produced by lead breaks on a thin walled composite tube were also shown to be interpretable as plate modes. The tube design was based on the type of struts proposed for Space Station Freedom's trussed structures.

Prosser, William H.↗