Initial Test Case Research Articles

Riemannian geometry and molecular similarity I: spectrum of the Laplacian

Ligand-based virtual screening aims to reduce the cost and duration of small molecule drug discovery campaigns. Shape similarity can be used to screen large databases, with the goal of predicting potential new hits by comparing with molecules with known favourable properties. This paper presents the theory underpinning RGMolSA, a new alignment-free and mesh-free surface-based molecular shape descriptor derived from the mathematical theory of Riemannian geometry. The treatment of a molecule as a series of intersecting spheres allows the description of its surface geometry using theRiemannian metric, obtained by considering the spectrum of the Laplacian. This gives a simple vector descriptor constructed of the weighted surface area and eight non-zero eigenvalues, which capture the surface shape. We demonstrate the potential of our method by considering a series of PDE5 inhibitors that are known to have similar shape as an initial test case. RGMolSA displays promise when compared with existing shape descriptors and in its capability to handle different molecular conformers.

Forest Optimization-Based Test Case Generation for Multiple Paths With Metamorphic Relations

In general multiple paths are covered by multiple runs which is a time consuming task. Now a days, metaheuristic techniques are widely used for path coverage. In order to reduce the time, an efficient method is proposed based on Forest Optimization Algorithm (FOA) with Metamorphic Relations (MRs) that cover multiple paths at a time in one run unlike the traditional search based testing. In the proposed approach, initial test case is generated using FOA, the successive test cases are generated using MRs without undergoing several runs. The motive of using FOA is that the searching mechanism of this algorithm having resemblance with the branch / path coverage techniques of testing. To the best of our knowledge, FOA has not been implemented in software testing. The experimental results are compared with three existing work. The efficiency of simply FOA is also shown how it able to cover multiple paths. The results show that FOA with MRs is more efficient in terms of time consumption and number of paths covered.

KAT Ligation for Rapid and Facile Covalent Attachment of Biomolecules to Surfaces.

The efficient and bioorthogonal chemical ligation reaction between potassium acyltrifluoroborates (KATs) and hydroxylamines (HAs) was used for the surface functionalization of a self-assembled monolayer (SAM) with biomolecules. An alkane thioether molecule with one terminal KAT group (S-KAT) was synthesized and adsorbed onto a gold surface, placing a KAT group on the top of the monolayer (KAT-SAM). As an initial test case, an aqueous solution of a hydroxylamine (HA) derivative of poly(ethylene glycol) (PEG) (HA-PEG) was added to this KAT-SAM at room temperature to perform the surface KAT ligation. Quartz crystal microbalance with dissipation (QCM-D) monitoring confirmed the rapid attachment of the PEG moiety onto the SAM. By surface characterization methods such as contact angle and ellipsometry, the attachment of PEG layer was confirmed, and covalent amide-bond formation was established by X-ray photoelectron spectroscopy (XPS). In a proof-of-concept study, the applicability of this surface KAT ligation for the attachment of biomolecules to surfaces was tested using a model protein, green fluorescent protein (GFP). A GFP was chemically modified with an HA linker to synthesize HA-GFP and added to the KAT-SAM under aqueous dilute conditions. A rapid attachment of the GFP on the surface was observed in real time by QCM-D. Despite the fact that such biomolecules have a variety of unprotected functional groups within their structures, the surface KAT ligation proceeded rapidly in a chemoselective manner. Our results demonstrate the versatility of the KAT ligation for the covalent attachment of a variety of water-soluble molecules onto SAM surfaces under dilute and biocompatible conditions to form stable, natural amide bonds.

Methodological Reconstruction of Historical Seismic Events From Anecdotal Accounts of Destructive Tsunamis: A Case Study for the Great 1852 Banda Arc Mega‐Thrust Earthquake and Tsunami

AbstractWe demonstrate the efficacy of a Bayesian statistical inversion framework for reconstructing the likely characteristics of large pre‐instrumentation earthquakes from historical records of tsunami observations. Our framework is designed and implemented for the estimation of the location and magnitude of seismic events from anecdotal accounts of tsunamis including shoreline wave arrival times, heights, and inundation lengths over a variety of spatially separated observation locations. The primary advantage of this approach is that all of the assumptions made in the inversion process are incorporated explicitly into the mathematical framework. As an initial test case we use our framework to reconstruct the great 1852 earthquake and tsunami of eastern Indonesia. Relying on the assumption that these observations were produced by a subducting thrust event, the posterior distribution indicates that the observables were the result of a massive mega‐thrust event with magnitude near 8.8 Mw and a likely rupture zone in the north‐eastern Banda arc. The distribution of predicted epicentral locations overlaps with the largest major seismic gap in the region as indicated by instrumentally recorded seismic events. These results provide a geologic and seismic context for hazard risk assessment in coastal communities experiencing growing population and urbanization in Indonesia. In addition, the methodology demonstrated here highlights the potential for applying a Bayesian approach to enhance understanding of the seismic history of other subduction zones around the world.

POLArIS, a versatile probe for molecular orientation, revealed actin filaments associated with microtubule asters in early embryos

Biomolecular assemblies govern the physiology of cells. Their function often depends on the changes in molecular arrangements of constituents, both in the positions and orientations. While recent advancements of fluorescence microscopy including super-resolution microscopy have enabled us to determine the positions of fluorophores with unprecedented accuracy, monitoring the orientation of fluorescently labeled molecules within living cells in real time is challenging. Fluorescence polarization microscopy (FPM) reports the orientation of emission dipoles and is therefore a promising solution. For imaging with FPM, target proteins need labeling with fluorescent probes in a sterically constrained manner, but because of difficulties in the rational three-dimensional design of protein connection, a universal method for constrained tagging with fluorophore was not available. Here, we report POLArIS, a genetically encoded and versatile probe for molecular orientation imaging. Instead of using a direct tagging approach, we used a recombinant binder connected to a fluorescent protein in a sterically constrained manner that can target specific biomolecules of interest by combining with phage display screening. As an initial test case, we developed POLArISact, which specifically binds to F-actin in living cells. We confirmed that the orientation of F-actin can be monitored by observing cells expressing POLArISact with FPM. In living starfish early embryos expressing POLArISact, we found actin filaments radially extending from centrosomes in association with microtubule asters during mitosis. By taking advantage of the genetically encoded nature, POLArIS can be used in a variety of living specimens, including whole bodies of developing embryos and animals, and also be expressed in a cell type/tissue specific manner.

Revising the Repetitions: The Relative Textual Stability of Repeated Patristic Citations as a Window into the Transmission History of Patristic Exegesis – Chrysostom’s Homilies on Romans as an Initial Test Case

Since the beginning of the discipline, New Testament textual critics have made use of the scriptural citations found in patristic homilies, commentaries, and other exegetical works. Those who use these sources commonly distinguish between the initial citation of a passage of Scripture and the repetitions of this passage in the following exposition. These repetitions are often considered less susceptible to alteration in the course of transmission and therefore more likely to provide reliable access to the form of the biblical text used by the patristic exegete in question. At the same time, in some textual traditions, both these initial citations and their repetitions show evidence of deliberate alteration in the course of transmission. Based on a full collation of the direct Greek manuscript tradition for selected test passages of Chrysostom’s Homilies on Romans (CPG 4427) this paper considers the relative textual stability of initial citations and their subsequent repetitions, opening a new window into the transmission history of patristic exegesis.

Characterisation of fibre/matrix interfacial fracture energy using the single fibre peel experiment

An experimental method for determining the interfacial fracture energy of a single fibre undergoing peeling is presented. Peeling of a partially embedded single fibre is observed under scanning electron microscopy. The fracture energy of the fibre/matrix interface is determined by analysis of the measured curvature of the fibre near the crack tip. This study serves as a demonstration of concept for the characterization of fibre/matrix interfaces through the single fibre peel experiment. A glass fibre/vinylester interface is used as an initial test case, from which obtained interfacial fracture energies was found to be in the range from 2 Jm−2 to 14 Jm−2.

Conversational Coordination of Articulation Responds to Context: A Clinical Test Case With Traumatic Brain Injury

Purpose Coordination of communicative behavior supports shared understanding in conversation. The current study brings together analysis of two speech coordination strategies, entrainment and compensation of articulation, in a preliminary investigation into whether strategy organization is shaped by a challenging communicative context-conversing with a person who has a communication disorder. Method As an initial clinical test case, an automated measure of articulatory precision was analyzed in a corpus of spoken dialogue, where a confederate conversed with participants with traumatic brain injury (n = 28) and participants with no brain injury (n = 48). Results Overall, the confederate engaged in significant entrainment and high compensation (hyperarticulation) in conversations with participants with traumatic brain injury relative to significant entrainment and low compensation (hypoarticulation) in conversations with participants with no brain injury. Furthermore, the confederate's articulatory precision changed over the course of the conversations. Conclusions Findings suggest that the organization of conversational coordination is sensitive to context, supporting synergistic models of spoken dialogue. While corpus limitations are acknowledged, these initial results point to differences in the way in which speech strategies are realized in challenging communicative contexts, highlighting a viable and important target for investigation with clinical populations. A framework for investigating speech coordination strategies in tandem and ideas for advancing this line of inquiry serve as key contributions of this work.

Structuring the context for construction robot development through integrated scenario approach

The technological development of construction robots is underway globally. However, current development activities face significant uncertainties, particularly in terms of the definition and management of system requirements, which are primarily based on vague assumptions about the future. Thus, a new tool is required to grasp how construction robots—and their surrounding ecosystems—will be used. This research adopts an unprecedented scenario-based approach to develop and analyze future alternatives for construction robotics in a systematic manner. Hong Kong “toward 2035” is used as an initial test case, and four scenarios of the robot ecosystem, i.e., “Bottleneck,” “Age of Iron Worker,” “Dynamic Co-evolution of Robotization and Modularization,” and “Rise of the Robots,” are developed from evidence-based analysis. Scenarios highlight the crucial role of workers for construction robot utilization. Driving forces, opportunities, and challenges are identified for elaborating strategies under each scenario. The integrated scenario approach and findings lay an important foundation for systems engineering processes in construction robotics to develop a new tool for structuring system context and specifying system requirements.

A New Contribution to Early Modern Memory Studies

Reviewed by: A New Contribution to Early Modern Memory Studies by Patricia Phillippy Andrew Hiscock (bio) Shaping Remembrance from Shakespeare to Milton by Patricia Phillippy. Cambridge: Cambridge University Press, 2018. 269 pp. Hardcover $110.00. Patricia Phillippy's latest publication is a complex and intriguing project. Whereas many studies exploring the field of early modern memory studies have trained their readers' attentions resolutely upon the axis of time or space, Shaping Remembrance from Shakespeare to Milton places its discussions firmly in a situational logic, theoretically framed by the referencing of the phenomenological thinking of Merleau-Ponty—"the crisscrossing of the self and the world" (qtd. in Phillippy, 85)—among others. Phillippy acknowledges the widely held contention down the ages that memorial prowess might serve as an index to selfhood, but extends her study further by formulating the vision of collaborative cultural matrices in the early modern period whereby objects and their subjects emerge as "mutual partners in acts and performances of memory" (13). The quarries in this study are many and various, extending to the fields of architectural, monumental, textile, jewelry, textual, and literary interest as well as to the curiosities of wunderkammern. In this fluent and absorbing discussion, the dominant metaphor that guides the reader through one consideration of remembrance—"the retrieval and reuse of remnants of the past" (1)—speaking to another through multiple experiences of materiality is that of "bleeding through" a sequence of cultural planes: "I remove monuments from [End Page 297] limited antiquarian and parochial interests to locate them in provocative relationship with early modern texts" (9). The study begins by examining how material artefacts in the early modern period might, or might not, be seen to preserve and to renew the past. Here, the initial test case of humanist attitudes towards the perceived properties of amber—"capable of quasimiraculous works, valued for its curative properties, mysteriously endowed with a magnetism … and emitting a sweet smell" (5)—remains highly illuminating and offers an excellent base from which to launch an ambitious investigation into early modern material culture in seventeenth-century England. Phillippy's account of the post-Reformation island realm negotiating a change of focus in its cultures of worship "from the spiritual efficacy of remembrance toward a proliferation of its material displays" (8) remains highly readable and complements in its meticulous detail other key contributions that have already been made to this lively field of scholarly studies. In her first chapter, Phillippy explores early modern cultural discourses of iconography and iconoclasm as sometimes remarkably evenly matched in a number of narratives of post-Reformation religious communities. Equally illuminatingly, in the same way that some studies of Medieval drama have pointed to the ways in which materials and properties by companies were rescued and recycled for alternative forms of performance, this study looks at how certain ecclesiastical practices and objects might be discarded, recovered, and redeployed according to the changeful environments of parish and household affiliations. Detailed accounts of the architectural and monumental spaces of church buildings (notably an enquiry into the reported motivations and actions that characterized the violent transformation of Peterborough cathedral) as well as revealing insights into the commemorative practices identified at the heart of early modern family life (especially that of the Northamptonshire Puritan family of the Montagus) build incrementally to offer the reader a rich and complex panorama of early modern society's theatres of remembrance. Phillippy's emphases upon the staging and performance of memory in such locales seamlessly leads to a sequence of insights into selected dramatic works such as Shakespeare's late romances (Pericles, Cymbeline, The Winter's Tale) and Milton's Comus. The initial account of Cymbeline is among the most intriguing, foregrounding the motifs of "dispersal and reincorporation" (94) linked to Innogen's roles as wife, daughter, and sister. Exploring how the romance's narrative may be seen to be structured [End Page 298] around attempted sacraments and rites (and, on occasions, their failures), Phillippy draws attention to the ways in which figures come back and forth from perceived afterlives to shape present experience: thus, "when her brothers lay Innogen (as Fidele) to rest, they perform a ritual that is improvised, yet recycled; natural, but...

Variability in Killler Immunglobulin like Receptor Gene Expression As a Periodic Function of Gene Position on Chromosome 19

Killer Immunoglobulin Like Receptors (KIR) are expressed on natural killer (NK) and T cell surface. KIR interactions with KIR-ligands have been implicated in outcomes of hematopoietic stem cell transplantation, placental implantation, autoimmune disease and viral infections. While these KIR interactions are clearly important our understanding of what governs their expression is lacking. The KIR Locus is made up of a highly polymorphic and homologous set of genes located on Chromosome 19q13.4 within the leukocyte receptor complex. Unique to the KIR Gene Cluster, KIR haplotypes not only vary allelically, but they also differ in the number of KIR genes present in different individuals, ranging from 7 to 12 genes. KIR haplotypes have been divided into 2 broad groups; Haplotypes A & B, based on the number of activating and inhibitory KIR genes they possess; where haplotype A contains only one activating allele KIR2DS4 and haplotype B contains various combinations of activating alleles. Expression of KIR on the NK cell surface stochastic, with some KIR found more commonly then others. In this abstract we aim to explore the relationship of KIR gene expression and the organization of the KIR gene locus using available genomic and tissue expression data. KIR gene coordinates on chromosome 19 were collected using the UCSC Genome Browser GRCh38/hg38 gene assembly and the NCBI gene website gene assembly NC_000019.10. Initial KIR gene nucleotide position along chromosome 19 were obtained and converted to angular distance (A.D. in radians) from reference. This was done to account for the double helical nature of DNA molecules, using the following equation A.D. = 2px/10.4; where x is the initial KIR gene nucleotide coordinate. Haplotype A was utilized as an initial test case as gene expression data are available for the genes in this haplotype. GTEX Portal was used to collect mRNA expression for each of the haplotype A genes, KIR-2DL1, -2DL3, -2DL4, -2DP1, -2DS4, -3DL1, -3DL2, -3DL3 & -3DP1, including total (median), splenic and whole blood expression in Reads/Kilobase of transcript/million mapped reads (RPKM). Gene expression was determined via RNA-seq of 53 tissues from 570 donors. KIR haplotype A is located along chromosome 19 between nucleotide position 55,236,713 and 55,370,584 which corresponded with an A.D. of 33,354,476 to 33,435,314 radians. When the KIR gene expression was aligned with the coordinates of the corresponding gene on the KIR locus a distinct periodic pattern of variation in expression levels was observed across the KIR genes comprising Haplotype A (Figure 1). This was true for total KIR expression from across various organs, as well as in blood and splenic tissue. This is borne out by expression data on several Haplotype A KIR genes reported in the literature (Figure 1, yellow curve). These observations suggesting that KIR gene expression may be a periodic function of the gene coordinates on the chromosome are analogous to the periodicity observed in T cell receptor VDJ recombination (Meier et al, BBMT 2019 25(5);868). This observation supports the idea that the spiral structure of the helical DNA molecules coiled around the histone molecules and their arrangement on chromosomes may have a fundamental influence on the expression of different genes, perhaps in conjunction with known epigenetic influence of DNA methylation and histone acetylation. This may also point to a role for the non-coding DNA in regulation of gene expression. We posit that the helical DNA chromosome structure may have a fundamental role in determining gene expression, as exemplified by the KIR and T cell receptor gene loci. This knowledge may allow an improved understanding of variability in global gene expression. Disclosures No relevant conflicts of interest to declare.

Re-Imagining Abraham: A Re-Assessment of the Influence of Deuteronomism in Genesis by Megan Warner (review)

Reviewed by: Re-Imagining Abraham: A Re-Assessment of the Influence of Deuteronomism in Genesis by Megan Warner R. J. Balfour Megan Warner. Re-Imagining Abraham: A Re-Assessment of the Influence of Deuteronomism in Genesis. Oudtestamentische Studiën 72. Leiden: Brill, 2018. xiv + 259 pp. doi:10.1017/S0364009419000552 The recognition that certain passages in Genesis demonstrate influences stemming from Deuteronomy and its related literature is one of the long-standing conclusions of pentateuchal criticism. Megan Warner, in her stimulating recent study, based on her doctoral dissertation, reexamines this notion in relation to four passages that have traditionally been most closely associated with a process of Deuteronom(ist)ic editing. Throughout her study Warner borrows the term "Deuteronom(ist)ic" from Hans Ausloos's recent monograph The Deuteronomist's History (Leiden: Brill, 2015) and uses it as a "means of signifying relatedness to Deuteronomy or other material within the Deuteronomistic Canon" (2n5). The passages examined are: Genesis 15; 18:17–19; 22:15–18; and 26:3–5. Warner's central suggestion is that these four passages employ Deuteronom(ist)-ic language not because they originate with a Deuteronom(ist)ic redactor, but because they seek to review, or even correct, elements of Deuteronom(ist)ic ideology. The study follows a careful and coherent pattern. In chapter 1, Warner offers a survey of the history of Deuteronom(ist)ic redaction in Genesis and raises certain methodological concerns pertinent to her study. In chapters 2–5 Warner examines each of the passages (she refers to these as "focus texts") in their wider context (labelled "host texts"). One of the great strengths of Warner's study is that it seeks to grasp the compositional logic of the redactional work being examined. By engaging instances of redaction within their narrative contexts Warner offers thorough and careful readings of these key chapters (Genesis 15; 18; 22; 26) as they stand, while using the logic of their final form to shed light on how the constitutive parts of the text function. Finally, in chapter 6, Warner offers a summary of her findings, suggesting that the passages in question are not to be ascribed to Deuteronom(ist)ic redaction. Instead, they fit better within the scope of the Holiness (H) legislators (who many scholars argue penned Leviticus 17–27), and are thus to be dated later than more traditional Deuteronom(ist)ic material; as such, they can be expected to challenge certain Deuteronom(ist)ic notions. The only potential idiosyncrasy in Warner's arrangement is the reversing of the passages' order. The latest passage, literarily speaking, Genesis 26:3–5, is discussed first in chapter 2, and the rest of the book follows this reverse structure. There is good reason for this move; as Warner rightly points out, Genesis 26:3–5is the passage that is most apparently Deuteronom(ist)ic. In this sense it provides an ideal initial test case for her study. Rather than examining each chapter in detail, I offer a few further reflections on Warner's discussion of Genesis 26:3–5, which may be taken as broadly indicative for Warner's wider argument. [End Page 439] In chapter 2 Warner argues that Deuteronom(ist)ic concerns are revised in Genesis 26 in two ways. First, Genesis 26 presents Isaac inhabiting the land alongside Philistine contemporaries in an ultimately, if not initially, harmonious manner. The positioning of the land oath in Genesis 26:3, which resonates with Deuteronom(ist)ic language and concerns, potentially presents Isaac's possession of the land in a manner at odds with Deuteronomy's land-conquest ideology. Second, Warner identifies 1 Kings 2 and 11, Solomon's succession narratives, as a possible Vorlage for Genesis 26. The use of terms traditionally associated with Deuteronomy, and employed in 1 Kings 2 and 11, as well as in Genesis 26:5 ("obeyed," "kept," "charge," "commandments," "statutes," and "instructions"; cf. Deut 11:1, 28:1; 1 Kgs 2:3–4, 11:34, 11:38), serves to root God's promise in the obedience of Abraham. Hence, according to Warner, the pronounced promise is only conditional on the obedience of Abraham and not on the obedience of each subsequent generation...

Simulations of VLBI observations of a geodetic satellite providing co-location in space

We performed Monte Carlo simulations of very-long-baseline interferometry (VLBI) observations of Earth-orbiting satellites incorporating co-located space-geodetic instruments in order to study how well the VLBI frame and the spacecraft frame can be tied using such measurements. We simulated observations of spacecraft by VLBI observations, time-of-flight (TOF) measurements using a time-encoded signal in the spacecraft transmission, similar in concept to precise point positioning, and differential VLBI (D-VLBI) observations using angularly nearby quasar calibrators to compare their relative performance. We used the proposed European Geodetic Reference Antenna in Space (E-GRASP) mission as an initial test case for our software. We found that the standard VLBI technique is limited, in part, by the present lack of knowledge of the absolute offset of VLBI time to Coordinated Universal Time at the level of microseconds. TOF measurements are better able to overcome this problem and provide frame ties with uncertainties in translation and scale nearly a factor of three smaller than those yielded from VLBI measurements. If the absolute time offset issue can be resolved by external means, the VLBI results can be significantly improved and can come close to providing 1 mm accuracy in the frame tie parameters. D-VLBI observations with optimum performance assumptions provide roughly a factor of two higher uncertainties for the E-GRASP orbit. We additionally simulated how station and spacecraft position offsets affect the frame tie performance.

A SoS Approach for Engineering Capability Programs

AbstractThe Australian Defence Organisation is undergoing the most significant change in 40 years to deliver a more effective and agile defence force. One of the key changes is the introduction of a new capability life cycle that seeks to take a more holistic perspective on defence capability. This has included the introduction of Programs that are to be managed in a coordinated way to optimize capability outcomes across a group of Products and Projects. The paper opens by discussing the context in which Programs will be implemented and identifies the needs for their management and systems engineering. The needs analysis concluded that a system‐of‐systems engineering (SoSE) approach is needed and that this should be tested and refined using an initial test case. Building on recent review material of SoSE approaches, a modified wave model was selected for the test case as the preferred approach for Program SoSE. The paper concludes with a set of recommendations on how the initial test case should be implemented to provide a foundation for broader implementation across Programs.

Stereotactic diffusion tensor imaging tractography for Gamma Knife radiosurgery.

OBJECTIVE The integration of modern neuroimaging into treatment planning has increased the therapeutic potential and safety of stereotactic radiosurgery. The authors report their method of integrating stereotactic diffusion tensor imaging (DTI) tractography into conventional treatment planning for Gamma Knife radiosurgery (GKRS). The aim of this study was to demonstrate the feasibility of this technique and to address some of the technical limitations of previously reported techniques. METHODS Twenty patients who underwent GKRS composed the study cohort. They consisted of 1 initial test case (a patient with a vestibular schwannoma), 5 patients with arteriovenous malformations, 9 patients with cerebral metastases, 1 patient with parasagittal meningioma, and 4 patients with vestibular schwannoma. DT images were obtained at the time of standard GKRS protocol MRI (T1 and T2 weighted) for treatment, with the patient's head secured by a Leksell stereotactic frame. All studies were performed using a 1.5-T magnet with a single-channel head coil. DTI was performed with diffusion gradients in 32 directions and coregistered with the volumetric T1-weighted study. DTI postprocessing by means of commercially available software allowed tensor computation and the creation of directionally encoded color-, apparent diffusion coefficient-, and fractional anisotropy-mapped sequences. In addition, the software allowed visualized critical tracts to be exported as a structural volume and integrated into GammaPlan as an "organ at risk" during shot planning. Combined images were transferred to GammaPlan and integrated into treatment planning. RESULTS Stereotactic DT images were successfully acquired in all patients, with generation of correct directionally encoded color images. Tract generation with the software was straightforward and reproducible, particularly for axial tracts such as the optic radiation and the arcuate fasciculus. Corticospinal tract visualization was hampered by some artifacts from the base of the stereotactic frame, but this was overcome by a combination of frame/MRI volume adjustment and DTI seeding parameters. Coregistration of the DTI series with the T1-weighted treatment volume at the time of imaging was essential for the generation of correct tensor data. All patients with the exception of the vestibular schwannoma cases had treatment pathology in the vicinity of eloquent tracts and/or the cortex. No new neurological deficits due to radiation were recorded at the short-term follow-up. CONCLUSIONS Recent reports in the medical literature have suggested that white matter tracts (particularly the optic radiation and arcuate fasciculus) are more vulnerable to radiation during stereotactic radiosurgery than previously thought. Integration of stereotactic tractography into GKRS represents a promising tool for preventing GKRS complications by reduction in radiation doses to functional organs at risk, including critical cortical areas and subcortical white matter tracts.

3D Printing Technology: A Unique Way of Making Hubble Space Telescope Images Accessible to Non-Visual Learners

Astronomy traditionally is a visual science by which sighted people have contemplated the night sky. Astronomy has also spurred the development of sophisticated telescopes and instruments, featuring capabilities that extend to wavelengths beyond the visible, to record images of celestial objects. While the scientific data from telescopes is somewhat specialized and technical, astronomers routinely process their data to produce visually appealing formats for the public at large and also widely contribute to education and outreach efforts. Astronomical data is treated through image processing techniques including color and intensity choices that result in imagery that best represents the science being investigated in its greatest aesthetic appeal. Making such astronomical imagery accessible to those who are visually impaired has been a long-standing challenge. Yet, it is recognized that such individuals should have an opportunity to explore, discover, learn about, and contribute to astronomy and science in general. Considerable work has been done by educators, scientists, and artists to make science in general and astronomy in particular more accessible through the use of various technologies, including low resolution tactile images on thermoform and swell-touch pages based on the visual materials. Recently, 3D printers have emerged as a new tool for making reproductions of objects so that they can be useable and understood by a broader community of learners, including the visually impaired. This article outlines an innovative study that is aimed at taking images of astronomical objects and translating them into a 3D tactile representation of the object’s structure and composition for engagement and discovery by a range of users and learning styles. Using the star cluster NGC 602 as observed by the Hubble Space Telescope as the initial test case, we investigated processes for creating appropriate digital file structures, tested tactile approaches, and utilized focus groups to determine usability of the products.

Probabilistic Dynamics for Integrated Analysis of Accident Sequences considering Uncertain Events

The analytical/deterministic modelling and simulation/probabilistic methods are used separately as a rule in order to analyse the physical processes and random or uncertain events. However, in the currently used probabilistic safety assessment this is an issue. The lack of treatment of dynamic interactions between the physical processes on one hand and random events on the other hand causes the limited assessment. In general, there are a lot of mathematical modelling theories, which can be used separately or integrated in order to extend possibilities of modelling and analysis. The Theory of Probabilistic Dynamics (TPD) and its augmented version based on the concept of stimulus and delay are introduced for the dynamic reliability modelling and the simulation of accidents in hybrid (continuous-discrete) systems considering uncertain events. An approach of non-Markovian simulation and uncertainty analysis is discussed in order to adapt the Stimulus-Driven TPD for practical applications. The developed approach and related methods are used as a basis for a test case simulation in view of various methods applications for severe accident scenario simulation and uncertainty analysis. For this and for wider analysis of accident sequences the initial test case specification is then extended and discussed. Finally, it is concluded that enhancing the modelling of stimulated dynamics with uncertainty and sensitivity analysis allows the detailed simulation of complex system characteristics and representation of their uncertainty. The developed approach of accident modelling and analysis can be efficiently used to estimate the reliability of hybrid systems and at the same time to analyze and possibly decrease the uncertainty of this estimate.

The pros and cons of the inversion method approach to derive 3D dust emission properties in the ISM: the Hi-GAL field centred on (l, b) = (30 , 0 )

Herschel FIR continuum data obtained as part of the Hi-GAL survey have been used, together with the GLIMPSE 8 $\mu$m and MIPSGAL 24 $\mu$m data, to attempt the first 3D-decomposition of dust emission associated with atomic, molecular and ionized gas at 15 arcmin angular resolution. Our initial test case is a 2$\times$2 square degrees region centred on (l,b)=(30$^{\circ}$,0$^{\circ}$), a direction that encompasses the origin point of the Scutum-Crux Arm at the tip of the Galactic Bar. Coupling the IR maps with velocity maps specific for different gas phases (HI 21cm, $^{12}$CO and $^{13}$CO, and RRLs), we estimate the properties of dust blended with each of the gas components and at different Galactocentric distances along the LOS. A statistical Pearson's coefficients analysis is used to study the correlation between the column densities and the intensity of the IR emission. This analysis provides evidence that the 2$\times$2 square degree field under consideration is characterized by the presence of a gas component not accounted for by the standard tracers, possibly associated with warm H$_{2}$ and cold HI. We demonstrate that the IR radiation in the range 8 $\mu$m $<$ $\lambda$ $<$ 500 $\mu$m is systematically dominated by emission originating within the Scutum-Crux Arm. By applying an inversion method, we recover the dust emissivities associated with atomic, molecular and ionized gas. Using the DustEM model we obtain an indication for PAHs depletion in the diffuse ionized gas. However, the main goal of this work is to discuss the impact of the missing column density associated with the dark gas component on the accurate evaluation of the dust properties, and to shed light on the limitations of the inversion method approach when this is applied to a small section of the Galactic Plane and when the working resolution allows sufficient de-blending of the gas components along the LOS.

Multiscale Free Energy Simulations: An Efficient Method for Connecting Classical MD Simulations to QM or QM/MM Free Energies Using Non-Boltzmann Bennett Reweighting Schemes.

The reliability of free energy simulations (FES) is limited by two factors: (a) the need for correct sampling and (b) the accuracy of the computational method employed. Classical methods (e.g., force fields) are typically used for FES and present a myriad of challenges, with parametrization being a principle one. On the other hand, parameter-free quantum mechanical (QM) methods tend to be too computationally expensive for adequate sampling. One widely used approach is a combination of methods, where the free energy difference between the two end states is computed by, e.g., molecular mechanics (MM), and the end states are corrected by more accurate methods, such as QM or hybrid QM/MM techniques. Here we report two new approaches that significantly improve the aforementioned scheme; with a focus on how to compute corrections between, e.g., the MM and the more accurate QM calculations. First, a molecular dynamics trajectory that properly samples relevant conformational degrees of freedom is generated. Next, potential energies of each trajectory frame are generated with a QM or QM/MM Hamiltonian. Free energy differences are then calculated based on the QM or QM/MM energies using either a non-Boltzmann Bennett approach (QM-NBB) or non-Boltzmann free energy perturbation (NB-FEP). Both approaches are applied to calculate relative and absolute solvation free energies in explicit and implicit solvent environments. Solvation free energy differences (relative and absolute) between ethane and methanol in explicit solvent are used as the initial test case for QM-NBB. Next, implicit solvent methods are employed in conjunction with both QM-NBB and NB-FEP to compute absolute solvation free energies for 21 compounds. These compounds range from small molecules such as ethane and methanol to fairly large, flexible solutes, such as triacetyl glycerol. Several technical aspects were investigated. Ultimately some best practices are suggested for improving methods that seek to connect MM to QM (or QM/MM) levels of theory in FES.

Tool chain for harvesting, simulation and management of energy in Sensorial Materials

The continuing decrease in size and energy demand of electronic sensor circuits allows endowing engineering structures and, to an increasing degree, materials with integrated sensing and data processing capabilities. Materials that adhere to this description are designated as Sensorial Materials. Their development is multidisciplinary and requires knowledge beyond materials science in fields like sensor science, computer science, energy harvesting, microsystems technology, low-power electronics, energy management, and communication. Development of such materials will benefit from systematic support for bridging research area boundaries. The present article introduces the backbone of an easy-to-use toolbox for layout of the energy supply of smart sensor nodes within a sensorial material. The fundamental approach is transferred from rapid control development, where a comparable MATLAB/Simulink tool chain is already in use. The main goal is to manage limited power resources without unacceptably compromising functionality in a given application scenario. The toolbox allows analysis of the modeled system in terms of energy and power and allows analyzing factors such as energy harvesting, use of predictive power estimation, power saving (e.g. sleep modes), model-based cognitive data reduction methods, and energy aware algorithm switching. It is linked to a simulation environment allowing analysis of energy demand and production in a specific application scenario. Its initial version presented here supports single self-powered sensor nodes. A broad set of application cases is used to develop scenario-dependent solutions with minimum energy needs and thus demonstrate the use of the toolbox and the associated development process. The initial test case is a large-scale sensor network with optical fiber–based data and energy transmission, for which optimization of energy consumption is attempted. The toolbox can be used to improve the power-aware design of sensor nodes on digital hardware level using advanced high-level synthesis approaches and provides input for sensor node and sensor network level.