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All sourcesNASA NTRSDOE OSTI
NASA NTRS1999

Thermal adaptation analyzed by comparison of protein sequences from mesophilic and extremely thermophilic Methanococcus species

The genome sequence of the extremely thermophilic archaeon Methanococcus jannaschii provides a wealth of data on proteins from a thermophile. In this paper, sequences of 115 proteins from M. jannaschii are compared with their homologs from mesophilic Methanococcus species. Although the growth temperatures of the mesophiles are about 50 degrees C below that of M. jannaschii, their genomic G+C contents are nearly identical. The properties most correlated with the proteins of the thermophile include higher residue volume, higher residue hydrophobicity, more charged amino acids (especially Glu, Arg, and Lys), and fewer uncharged polar residues (Ser, Thr, Asn, and Gln). These are recurring themes, with all trends applying to 83-92% of the proteins for which complete sequences were available. Nearly all of the amino acid replacements most significantly correlated with the temperature change are the same relatively conservative changes observed in all proteins, but in the case of the mesophile/thermophile comparison there is a directional bias. We identify 26 specific pairs of amino acids with a statistically significant (P < 0.01) preferred direction of replacement.

NASA Discipline Exobiology↗
NASA NTRS1985

Insights into the phylogenetic positions of photosynthetic bacteria obtained from 5S rRNA and 16S rRNA sequence data

Comparisons of complete 16S ribosomal ribonucleic acid (rRNA) sequences established that the secondary structure of these molecules is highly conserved. Earlier work with 5S rRNA secondary structure revealed that when structural conservation exists the alignment of sequences is straightforward. The constancy of structure implies minimal functional change. Under these conditions a uniform evolutionary rate can be expected so that conditions are favorable for phylogenetic tree construction.

Fox, G. E.↗
DOE OSTI2014

Comparison of Direct Sequence Spread Spectrum Rake Receiver with a Maximum Ratio Combining Multicarrier Spread Spectrum Receiver

This paper presents a theoretical analysis of the performance of a filter bank-based multicarrier spread spectrum (FB-MC-SS) system. We consider an FB-MC-SS setup where each data symbol is spread across multiple subcarriers, but there is no spreading in time. The results are then compared with those of the well-known direct sequence spread spectrum (DS-SS) system with a rake receiver for its best performance. We compare the two systems when the channel noise is white. We prove that as the processing gains of the two systems tend to infinity both approach the same performance. However, numerical simulations show that, in practice, where processing gain is limited, FB-MC-SS outperforms DS-SS.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2015

Disease insights through cross-species phenotype comparisons

New sequencing technologies have ushered in a new era for diagnosis and discovery of new causative mutations for rare diseases. However, the sheer numbers of candidate variants that require interpretation in an exome or genomic analysis are still a challenging prospect. A powerful approach is the comparison of the patient’s set of phenotypes (phenotypic profile) to known phenotypic profiles caused by mutations in orthologous genes associated with these variants. The most abundant source of relevant data for this task is available through the efforts of the Mouse Genome Informatics group and the International Mouse Phenotyping Consortium. In this review, we highlight the challenges in comparing human clinical phenotypes with mouse phenotypes and some of the solutions that have been developed by members of the Monarch Initiative. These tools allow the identification of mouse models for known disease-gene associations that may otherwise have been overlooked as well as candidate genes may be prioritized for novel associations. The culmination of these efforts is the Exomiser software package that allows clinical researchers to analyse patient exomes in the context of variant frequency and predicted pathogenicity as well the phenotypic similarity of the patient to any given candidate orthologous gene.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

Mesoscopic modeling of DNA denaturation rates: Sequence dependence and experimental comparison

Using rare event simulation techniques, we calculated DNA denaturation rate constants for a range of sequences and temperatures for the Peyrard-Bishop-Dauxois (PBD) model with two different parameter sets. We studied a larger variety of sequences compared to previous studies that only consider DNA homopolymers and DNA sequences containing an equal amount of weak AT- and strong GC-base pairs. Our results show that, contrary to previous findings, an even distribution of the strong GC-base pairs does not always result in the fastest possible denaturation. In addition, we applied an adaptation of the PBD model to study hairpin denaturation for which experimental data are available. This is the first quantitative study in which dynamical results from the mesoscopic PBD model have been compared with experiments. Our results show that present parameterized models, although giving good results regarding thermodynamic properties, overestimate denaturation rates by orders of magnitude. We believe that our dynamical approach is, therefore, an important tool for verifying DNA models and for developing next generation models that have higher predictive power than present ones.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

SU-F-J-163: In Vivo Quantification of Sequence Parameter Effect On Geometric Distortion Caused by Implanted Titanium Brachytherapy Applicator

Purpose: The use of MR to plan and evaluate brachytherapy treatment for cervical cancer is increasing given the availability of MR conditional or safe applicators and MRI’s proven superiority to CT for characterizing soft tissue lesions. The titanium applicators, however, cause geometric distortions or imaging artifacts, which reduce the utility of MRI for dosimetry. We sought to quantify the observed volume of the same applicator on a previously optimized T2 sequence in comparison to the conventional T2 sequence and CT obtained for brachytherapy planning. Methods: Prior work with testing in phantoms showed that increases in readout bandwidth yielded reductions in artifact area and distortion measurements even with voxel increases. Following IRB approval, nine patients with titanium tandem & ovoid applicator (Varian Medical Systems) in place were scanned with a standard periprocedural protocol which included sagittal T2 fast spin echo (FSE) acquisition (res 0.98×0.78×4.0 mm{sup 3}; BW 200Hz). An additional T2-weighted FSE sequence (res 0.98×0.98×3–4 mm{sup 3}; BW500Hz) with increased readout bandwidth, readout voxel size, and echo train length was added to the protocol. Volume measurements of the applicator (from tip to cervical stop) were hand-segmented in Velocity AI 3.1 (Velocity Medical Solutions) for the two T2 FSE sequences and a planning CT obtained shortly after MRI. Differences were analyzed using a paired t-test. Results: Average apparent volumes of the applicator on standard T2 sequence, decreased bandwidth T2 sequence and CT were 5.922±1.283 cm{sup 3}, 4.544±1.524 cm3, and 2.304±0.509 cm{sup 3} respectively. Conclusion: Apparent volumes of a brachytherapy applicator can be compared in vivo. The modified sequence results in decreased apparent size of the cervical applicator. Both MR sequence volumes were larger than the planning CT, which was expected. Future work will focus on the diagnostic quality of the new sequence and quantifying any geometric shifts after CT to MRI registration based on anatomical landmarks.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

Real-Time Pathogen Detection in the Era of Whole-Genome Sequencing and Big Data: Comparison of k-mer and Site-Based Methods for Inferring the Genetic Distances among Tens of Thousands of Salmonella Samples

The adoption of whole-genome sequencing within the public health realm for molecular characterization of bacterial pathogens has been followed by an increased emphasis on real-time detection of emerging outbreaks (e.g., food-borne Salmonellosis). In turn, large databases of whole-genome sequence data are being populated. These databases currently contain tens of thousands of samples and are expected to grow to hundreds of thousands within a few years. For these databases to be of optimal use one must be able to quickly interrogate them to accurately determine the genetic distances among a set of samples. Being able to do so is challenging due to both biological (evolutionary diverse samples) and computational (petabytes of sequence data) issues. We evaluated seven measures of genetic distance, which were estimated from either k-mer profiles (Jaccard, Euclidean, Manhattan, Mash Jaccard, and Mash distances) or nucleotide sites (NUCmer and an extended multi-locus sequence typing (MLST) scheme). Finally, when analyzing empirical data (wholegenome sequence data from 18,997 Salmonella isolates) there are features (e.g., genomic, assembly, and contamination) that cause distances inferred from k-mer profiles, which treat absent data as informative, to fail to accurately capture the distance between samples when compared to distances inferred from differences in nucleotide sites. Thus, site-based distances, like NUCmer and extended MLST, are superior in performance, but accessing the computing resources necessary to perform them may be challenging when analyzing large databases.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Benchmarking second and third-generation sequencing platforms for microbial metagenomics

Shotgun metagenomic sequencing is a common approach for studying the taxonomic diversity and metabolic potential of complex microbial communities. Current methods primarily use second generation short read sequencing, yet advances in third generation long read technologies provide opportunities to overcome some of the limitations of short read sequencing. Here, we compared seven platforms, encompassing second generation sequencers (Illumina HiSeq 300, MGI DNBSEQ-G400 and DNBSEQ-T7, ThermoFisher Ion GeneStudio S5 and Ion Proton P1) and third generation sequencers (Oxford Nanopore Technologies MinION R9 and Pacific Biosciences Sequel II). We constructed three uneven synthetic microbial communities composed of up to 87 genomic microbial strains DNAs per mock, spanning 29 bacterial and archaeal phyla, and representing the most complex and diverse synthetic communities used for sequencing technology comparisons. Our results demonstrate that third generation sequencing have advantages over second generation platforms in analyzing complex microbial communities, but require careful sequencing library preparation for optimal quantitative metagenomic analysis. Our sequencing data also provides a valuable resource for testing and benchmarking bioinformatics software for metagenomics.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1994

N2 Lyman-Birge-Hopfield dayglow from ATLAS 1

Spectral measurements of the far ultraviolet dayglow were made from the ATLAS 1 shuttle mission using an intensified charge coupled device (CCD) imaging spectrometer array. The instrument imaged relatively large (177 A) segments of the spectrum simultaneously and had the capability to image altitude in the second dimension of the two-dimensional focal plane detector when the entrance slit of the instrument was oriented perpendicular to the limb of the Earth. The far ultraviolet (FUV) channel of the instrument used a CsTe photocathode rather than the more conventionally used and more solar blind CsI photocathode material. As a result, the spectra were also measured with good sensitivity at FUV wavelengths longer than 1500 A. In this paper, data are selected of specific interest to a study of the N2 Lyman-Birge-Hopfield system using two shuttle attitudes: In the first the field of view was held at a fixed tangent ray height of approximately 140 km while scanning in wavelength, providing repeated FUV spectra over a range of latitudes and allowing comparison with our thermospheric airglow model. In the second observing sequence the line of sight of the instrument was scanned down through the atmosphere but covered about 75% of the full wavelength range. This sequence allows comparison of height dependence,including O2 absorption effects, with the thermospheric model. In all cases, relatively good agreement is obtained with the model (run strictly in a predictive mode) in comparisions in which the line of sight must be intergrated along a path that spans a considerable range of conditions (height, local time, latitude, solar zenith angle). In the case of the data sets examined in this study the vibrational population distributions show mixed results. In one case the distribution agrees well with a theoretical model based on direct electron impact excitation without a significant cascade contribution. A second case indicated a lower population in nu' = 3 and a higher population in nu' = 6 than would be expected from direct impact excitation alone. This supports previous indications that conditions resulting in the cascade mechanism may not always be operative.

Torr, Marsha R.↗
DOE OSTI2013

Modern Computational Techniques for the HMMER Sequence Analysis

This paper focuses on the latest research and critical reviews on modern computing architectures, software and hardware accelerated algorithms for bioinformatics data analysis with an emphasis on one of the most important sequence analysis applications—hidden Markov models (HMM). We show the detailed performance comparison of sequence analysis tools on various computing platforms recently developed in the bioinformatics society. The characteristics of the sequence analysis, such as data and compute-intensive natures, make it very attractive to optimize and parallelize by using both traditional software approach and innovated hardware acceleration technologies.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2013

Applying Shannon's information theory to bacterial and phage genomes and metagenomes

All sequence data contain inherent information that can be measured by Shannon’s uncertainty theory. Such measurement is valuable in evaluating large data sets, such as metagenomic libraries, to prioritize their analysis and annotation, thus saving computational resources. Here, Shannon’s index of complete phage and bacterial genomes was examined. The information content of a genome was found to be highly dependent on the genome length, GC content, and sequence word size. In metagenomic sequences, the amount of information correlated with the number of matches found by comparison to sequence databases. A sequence with more information (higher uncertainty) has a higher probability of being significantly similar to other sequences in the database. Measuring uncertainty may be used for rapid screening for sequences with matches in available database, prioritizing computational resources, and indicating which sequences with no known similarities are likely to be important for more detailed analysis.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2014

Comparative Genomics to Delineate Pathogenic Potential in Non-O157 Shiga Toxin-Producing Escherichia coli (STEC) from Patients with and without Haemolytic Uremic Syndrome (HUS) in Norway

Shiga toxin-producing Escherichia coli (STEC) cause infections in humans ranging from asymptomatic carriage to bloody diarrhoea and haemolytic uremic syndrome (HUS). Here we present whole genome comparison of Norwegian non-O157 STEC strains with the aim to distinguish between strains with the potential to cause HUS and less virulent strains. Whole genome sequencing and comparisons were performed across 95 non-O157 STEC strains. Twenty-three of these were classified as HUS-associated, including strains from patients with HUS (n = 19) and persons with an epidemiological link to a HUS-case (n = 4). Genomic comparison revealed considerable heterogeneity in gene content across the 95 STEC strains. A clear difference in gene profile was observed between strains with and without the Locus of Enterocyte Effacement (LEE) pathogenicity island. Phylogenetic analysis of the core genome showed high degree of diversity among the STEC strains, but all HUS-associated STEC strains were distributed in two distinct clusters within phylogroup B1. However, non-HUS strains were also found in these clusters. A number of accessory genes were found to be significantly overrepresented among HUS-associated STEC, but none of them were unique to this group of strains, suggesting that different sets of genes may contribute to the pathogenic potential in different phylogenetic STEC lineages. In this study we were not able to clearly distinguish between HUS-associated and non-HUS non-O157 STEC by extensive genome comparisons. Our results indicate that STECs from different phylogenetic backgrounds have independently acquired virulence genes that determine pathogenic potential, and that the content of such genes is overlapping between HUS-associated and non-HUS strains.

Science & Technology - Other Topics↗
NASA NTRS2005

Scheme for Entering Binary Data Into a Quantum Computer

A quantum algorithm provides for the encoding of an exponentially large number of classical data bits by use of a smaller (polynomially large) number of quantum bits (qubits). The development of this algorithm was prompted by the need, heretofore not satisfied, for a means of entering real-world binary data into a quantum computer. The data format provided by this algorithm is suitable for subsequent ultrafast quantum processing of the entered data. Potential applications lie in disciplines (e.g., genomics) in which one needs to search for matches between parts of very long sequences of data. For example, the algorithm could be used to encode the N-bit-long human genome in only log2N qubits. The resulting log2N-qubit state could then be used for subsequent quantum data processing - for example, to perform rapid comparisons of sequences.

Williams, Colin↗
NASA NTRS1990

Synchronization Technique For Reception Of Coded Data

Shortest sequence of bits likely to be filled with error bursts examined. Algorithm improves synchronization of frames of noisy binary-coded data signals after Viterbi decoding (recovery from "inner" convolutional code used in transmission channel) and before Reed-Solomon or other decoding (recovery from "outer" error-correcting block code). Based on comparisons of sequences of correct and erroneous Viterbi-decoded received bits with known marker sequence denoting beginning of frame of data. Does not require count of number of bits in received sequence disagreeing with corresponding bits in marker sequence.

Shahshahani, Mehrdad M.↗
DOE OSTI2025

Structure–Function Relationships in Sequence-Controlled Copolymers for Rare Earth Element Chelation

The ability to tune material function through primary sequence is a defining feature of biological macromolecules, allowing precise control over structure and target interactions in complex aqueous environments. However, translating sequence–structure–function relationships to synthetic macromolecules is challenging due to their dispersity in sequence, conformation, and composition. Here, we report systematic studies of amphiphilic polymer chelators designed to probe how composition and patterning influence binding affinity and selectivity for rare earth elements (REEs), a series of technologically relevant metals with challenging separation profiles. A library of copolymers varying hydrophobic monomer composition and patterning was synthesized via reversible addition–fragmentation chain transfer (RAFT) polymerization, spanning statistical, gradient, and block architectures. REE binding was quantified using a high-throughput colorimetric assay, and reconstruction of polymer ensembles using kinetic stochastic simulations enabled quantitative comparisons of sequence heterogeneity, linking local monomer colocalization to emergent REE binding. Further, we investigated the role of different hydrophobic comonomers in tuning metal coordination, with binding trends linked to structural features that influence binding site desolvation. Complementary dynamic light scattering (DLS) and small-angle X-ray scattering (SAXS) measurements showed that both polymer and monomer architecture modulate metal-induced conformational changes, and that multichain assembly behavior emerges beyond critical hydrophobic thresholds. Sequence control also altered REE selectivity, with nonmonotonic differences observed across compositionally identical polymers with different sequence architectures. Together, these findings establish design principles that connect polymer sequence and structure to binding performance, guiding the design of macromolecular chelators with enhanced affinity and selectivity for applications in separations, sensing, and catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

The next generation Virgo Cluster Survey (NGVS). XXV. Fiducial panchromatic colors of VIrgo core globular clusters and their comparison to model predictions

The central region of the Virgo Cluster of galaxies contains thousands of globular clusters (GCs), an order of magnitude more than the number of clusters found in the Local Group. Relics of early star formation epochs in the universe, these GCs also provide ideal targets to test our understanding of the spectral energy distributions (SEDs) of old stellar populations. Based on photometric data from the Next Generation Virgo Cluster Survey (NGVS) and its near-infrared counterpart NGVS-IR, we select a robust sample of ≈2000 GCs with excellent photometry and that span the full range of colors present in the Virgo core. The selection exploits the well-defined locus of GCs in the uiK diagram and the fact that the GCs are marginally resolved in the images. We show that the GCs define a narrow sequence in five-dimensional color space, with limited but real dispersion around the mean sequence. The comparison of these SEDs with the predictions of 11 widely used population synthesis models highlights differences between the models and also shows that no single model adequately matches the data in all colors. We discuss possible causes for some of these discrepancies. Forthcoming papers of this series will examine how best to estimate photometric metallicities in this context, and compare the Virgo GC colors with those in other environments.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Sampling strategies for subsampled segmented EPI PRF thermometry in MR guided high intensity focused ultrasound

Purpose: To investigate k-space subsampling strategies to achieve fast, large field-of-view (FOV) temperature monitoring using segmented echo planar imaging (EPI) proton resonance frequency shift thermometry for MR guided high intensity focused ultrasound (MRgHIFU) applications. Methods: Five different k-space sampling approaches were investigated, varying sample spacing (equally vs nonequally spaced within the echo train), sampling density (variable sampling density in zero, one, and two dimensions), and utilizing sequential or centric sampling. Three of the schemes utilized sequential sampling with the sampling density varied in zero, one, and two dimensions, to investigate sampling the k-space center more frequently. Two of the schemes utilized centric sampling to acquire the k-space center with a longer echo time for improved phase measurements, and vary the sampling density in zero and two dimensions, respectively. Phantom experiments and a theoretical point spread function analysis were performed to investigate their performance. Variable density sampling in zero and two dimensions was also implemented in a non-EPI GRE pulse sequence for comparison. All subsampled data were reconstructed with a previously described temporally constrained reconstruction (TCR) algorithm. Results: The accuracy of each sampling strategy in measuring the temperature rise in the HIFU focal spot was measured in terms of the root-mean-square-error (RMSE) compared to fully sampled “truth.” For the schemes utilizing sequential sampling, the accuracy was found to improve with the dimensionality of the variable density sampling, giving values of 0.65 °C, 0.49 °C, and 0.35 °C for density variation in zero, one, and two dimensions, respectively. The schemes utilizing centric sampling were found to underestimate the temperature rise, with RMSE values of 1.05 °C and 1.31 °C, for variable density sampling in zero and two dimensions, respectively. Similar subsampling schemes with variable density sampling implemented in zero and two dimensions in a non-EPI GRE pulse sequence both resulted in accurate temperature measurements (RMSE of 0.70 °C and 0.63 °C, respectively). With sequential sampling in the described EPI implementation, temperature monitoring over a 192 × 144 × 135 mm{sup 3} FOV with a temporal resolution of 3.6 s was achieved, while keeping the RMSE compared to fully sampled “truth” below 0.35 °C. Conclusions: When segmented EPI readouts are used in conjunction with k-space subsampling for MR thermometry applications, sampling schemes with sequential sampling, with or without variable density sampling, obtain accurate phase and temperature measurements when using a TCR reconstruction algorithm. Improved temperature measurement accuracy can be achieved with variable density sampling. Centric sampling leads to phase bias, resulting in temperature underestimations.

42 ENGINEERING↗