raaSAFT: A framework enabling coarse-grained molecular dynamics simulations based on the SAFT-γ Mie force field

We describe here raaSAFT, a Python code that enables the setup and running of coarse-grained molecular dynamics simulations in a systematic and efficient manner. The code is built on top of the popular HOOMD-blue code, and as such harnesses the computational power of GPUs. The methodology makes use of the SAFT-γ Mie force field, so the resulting coarse grained pair potentials are both closely linked to and consistent with the macroscopic thermodynamic properties of the simulated fluid. In raaSAFT both homonuclear and heteronuclear models are implemented for a wide range of compounds spanning from linear alkanes, to more complicated fluids such as water and alcohols, all the way up to nonionic surfactants and models of asphaltenes and resins. Adding new compounds as well as new features is made straightforward by the modularity of the code. To demonstrate the ease-of-use of raaSAFT, we give a detailed walkthrough of how to simulate liquid–liquid equilibrium of a hydrocarbon with water. We describe in detail how both homonuclear and heteronuclear compounds are implemented. To demonstrate the performance and versatility of raaSAFT, we simulate a large polymer-solvent mixture with 300 polystyrene molecules dissolved in 42 700 molecules of heptane, reproducing the experimentally observed temperature-dependent solubility of polystyrene. For this case we obtain a speedup of more than three orders of magnitude as compared to atomistically-detailed simulations

Impact of Ground Truth Annotation Quality on Performance of Semantic Image Segmentation of Traffic Conditions

Preparation of high-quality datasets for the urban scene understanding is a labor-intensive task, especially, for datasets designed for the autonomous driving applications. The application of the coarse ground truth (GT) annotations of these datasets without detriment to the accuracy of semantic image segmentation (by the mean intersection over union - mIoU) could simplify and speedup the dataset preparation and model fine tuning before its practical application. Here the results of the comparative analysis for semantic segmentation accuracy obtained by PSPNet deep learning architecture are presented for fine and coarse annotated images from Cityscapes dataset. Two scenarios were investigated: scenario 1 - the fine GT images for training and prediction, and scenario 2 - the fine GT images for training and the coarse GT images for prediction. The obtained results demonstrated that for the most important classes the mean accuracy values of semantic image segmentation for coarse GT annotations are higher than for the fine GT ones, and the standard deviation values are vice versa. It means that for some applications some unimportant classes can be excluded and the model can be tuned further for some classes and specific regions on the coarse GT dataset without loss of the accuracy even. Moreover, this opens the perspectives to use deep neural networks for the preparation of such coarse GT datasets.Comment: 10 pages, 6 figures, 2 tables, The Second International Conference on Computer Science, Engineering and Education Applications (ICCSEEA2019) 26-27 January 2019, Kiev, Ukrain

Lacerated Lips and Lush Landscapes: Constructing This-Worldly Theological Identities in the Otherworld

When Irenaeus juxtaposed tradition and heresy, he moved away from the Pauline usage, which centered primarily upon incorrect behavior (See 1 Cor 11: 19, Gal 5 :20). lrenaeus\u27 definition of heresy, however, does not indicate that all early Christians prioritized belief over behavior, or even maintained orthodoxy and orthopraxis as separate categories. In the otherworldly spaces of the apocryphal apocalypses doxa and praxis seem to be intertwined, and little or no distinction is made between belief and behavior. Instead, in the Otherworld the categories of primary importance are righteous/unrighteous, good/evil, Christian/Other. The Otherworld is a place in which sins can be sorted and the identity markers which might have been overlooked or are difficult to see in this world can be seen more clearly. And yet, we are left to wonder how that otherworldly clarity maps onto the lived experience of the ancient audiences of these apocalypses. Thus, we will begin by reflecting upon the ability of these apocalyptic texts to create (and recreate) Christian identity by either describing real categories of people, or by creating the categories themselves, and so prescribing reality. In each of the apocalypses that we will discuss the reader learns that his or her identity is determined for all of eternity by the choices that are made in this world. In this regard, each depiction of the otherworld establishes its own identity markers, isolating certain beliefs and behaviors as distinctively Christian. What is startling about the definitions of Christian belief and practice that emerge from each text is that they are rather expansive, covering far more territory than any creed or council. Our discussion will demonstrate that while creedal definitions of orthodoxy ( as well as the apocalyptic definitions of correct belief that mirror them) were often aimed at labeling specific groups as other, the apocalyptic depictions of the otherworld were attempting to be either exhaustive or open-ended, imagining a host of practices that could be used to frame Christian identity. In these imaginary spaces, the theological identities that were crafted could not simply be summarized by simple binaries like orthodoxy/heterodoxy, oppressed/oppressor, or even sinner/sinless. Instead, the apocalyptic visions, which on the surface seem to deal in dichotomies, paradoxically proliferate a range of Christian practices

Entropy on Spin Factors

Recently it has been demonstrated that the Shannon entropy or the von Neuman entropy are the only entropy functions that generate a local Bregman divergences as long as the state space has rank 3 or higher. In this paper we will study the properties of Bregman divergences for convex bodies of rank 2. The two most important convex bodies of rank 2 can be identified with the bit and the qubit. We demonstrate that if a convex body of rank 2 has a Bregman divergence that satisfies sufficiency then the convex body is spectral and if the Bregman divergence is monotone then the convex body has the shape of a ball. A ball can be represented as the state space of a spin factor, which is the most simple type of Jordan algebra. We also study the existence of recovery maps for Bregman divergences on spin factors. In general the convex bodies of rank 2 appear as faces of state spaces of higher rank. Therefore our results give strong restrictions on which convex bodies could be the state space of a physical system with a well-behaved entropy function.Comment: 30 pages, 6 figure

Concomitant Carcinoma in situ in Cystectomy Specimens Is Not Associated with Clinical Outcomes after Surgery

Objective: The aim of this study was to externally validate the prognostic value of concomitant urothelial carcinoma in situ (CIS) in radical cystectomy (RC) specimens using a large international cohort of bladder cancer patients. Methods: The records of 3,973 patients treated with RC and bilateral lymphadenectomy for urothelial carcinoma of the bladder (UCB) at nine centers worldwide were reviewed. Surgical specimens were evaluated by a genitourinary pathologist at each center. Uni- and multivariable Cox regression models addressed time to recurrence and cancer-specific mortality after RC. Results: 1,741 (43.8%) patients had concomitant CIS in their RC specimens. Concomitant CIS was more common in organ-confined UCB and was associated with lymphovascular invasion (p < 0.001). Concomitant CIS was not associated with either disease recurrence or cancer-specific death regardless of pathologic stage. The presence of concomitant CIS did not improve the predictive accuracy of standard predictors for either disease recurrence or cancer-specific death in any of the subgroups. Conclusions: We could not confirm the prognostic value of concomitant CIS in RC specimens. This, together with the discrepancy between pathologists in determining the presence of concomitant CIS at the morphologic level, limits the clinical utility of concomitant CIS in RC specimens for clinical decision-making. Copyright (C) 2011 S. Karger AG, Base

Epistemic and Ontic Quantum Realities

Quantum theory has provoked intense discussions about its interpretation since its pioneer days. One of the few scientists who have been continuously engaged in this development from both physical and philosophical perspectives is Carl Friedrich von Weizsaecker. The questions he posed were and are inspiring for many, including the authors of this contribution. Weizsaecker developed Bohr's view of quantum theory as a theory of knowledge. We show that such an epistemic perspective can be consistently complemented by Einstein's ontically oriented position

The effectiveness and satisfaction of web-based physiotherapy in people with spinal cord injury: a pilot randomised controlled trial

Study Design: Pilot randomised controlled trial. Objectives: The aims of this study were to evaluate the effectiveness and participant satisfaction of web-based physiotherapy for people with Spinal Cord Injury (SCI). Setting: Community patients of a national spinal injury unit in a university teaching hospital, Scotland, UK. Methods: Twenty-four participants were recruited and randomised to receive eight weeks of web-based physiotherapy (intervention), twice per week, or usual care (control). Individual exercise programmes were prescribed based upon participant’s abilities. The intervention was delivered via a website (www.webbasedphysio.com) and monitored and progressed remotely by the physiotherapist. Results: Participants logged on to the website an average of 1.4±0.8 times per week. Between-group differences, although not significant were more pronounced for the 6 minute walk test. Participants were positive about using web-based physiotherapy and stated they would be happy to use it again and would recommend it to others. Overall it was rated as either good or excellent. Conclusions: Web-based physiotherapy was feasible and acceptable for people with SCI. Participants achieved good compliance with the intervention, rated the programme highly and beneficial for health and well-being at various states post injury. The results of this study warrant further work with a more homogenous sample

Identification and characterization of PhbF: A DNA binding protein with regulatory role in the PHB metabolism of Herbaspirillum seropedicae SmR1

<p>Abstract</p> <p>Background</p> <p><it>Herbaspirillum seropedicae </it>SmR1 is a nitrogen fixing endophyte associated with important agricultural crops. It produces polyhydroxybutyrate (PHB) which is stored intracellularly as granules. However, PHB metabolism and regulatory control is not yet well studied in this organism.</p> <p>Results</p> <p>In this work we describe the characterization of the PhbF protein from <it>H. seropedicae </it>SmR1 which was purified and characterized after expression in <it>E. coli</it>. The purified PhbF protein was able to bind to eleven putative promoters of genes involved in PHB metabolism in <it>H. seropedicae </it>SmR1. <it>In silico </it>analyses indicated a probable DNA-binding sequence which was shown to be protected in DNA footprinting assays using purified PhbF. Analyses using <it>lacZ </it>fusions showed that PhbF can act as a repressor protein controlling the expression of PHB metabolism-related genes.</p> <p>Conclusions</p> <p>Our results indicate that <it>H. seropedicae </it>SmR1 PhbF regulates expression of <it>phb</it>-related genes by acting as a transcriptional repressor. The knowledge of the PHB metabolism of this plant-associated bacterium may contribute to the understanding of the plant-colonizing process and the organism's resistance and survival <it>in planta</it>.</p

Quality Of Antenatal Care In Rural Southern Tanzania: A Reality Check.

Counselling on the danger signs of unpredictable obstetric complications and the appropriate management of such complications are crucial in reducing maternal mortality. The objectives of this study were to identify gaps in the provision of ANC services and knowledge of danger signs as well as the quality of care women receive in case of complications. The study took place in the Rufiji District of Tanzania in 2008 and was conducted in seven health facilities. The study used (1) observations from 63 antenatal care (ANC) sessions evaluated with an ANC checklist, (2) self-assessments of 11 Health workers, (3) interviews with 28 pregnant women and (4) follow-up of 12 women hospitalized for pregnancy-related conditions.Blood pressure measurements and abdominal examinations were common during ANC visits while urine testing for albumin or sugar or haemoglobin levels was rare which was often explained as due to a lack of supplies. The reasons for measuring blood pressure or abdominal examinations were usually not explained to the women. Only 15/28 (54%) women were able to mention at least one obstetric danger sign requiring medical attention. The outcomes of ten complicated cases were five stillbirths and three maternal complications. There was a considerable delay in first contact with a health professional or the start of timely interventions including checking vital signs, using a partograph, and detailed record keeping. Linking danger signs to clinical and laboratory examination results during ANC with the appropriate follow up and avoiding delays in emergency obstetric care are crucial to the delivery of coordinated, effective care interventions