The seventh blind test of crystal structure prediction: structure generation methods.

A seventh blind test of crystal structure prediction was organized by the Cambridge Crystallographic Data Centre featuring seven target systems of varying complexity: a silicon and iodine-containing molecule, a copper coordination complex, a near-rigid molecule, a cocrystal, a polymorphic small agrochemical, a highly flexible polymorphic drug candidate, and a polymorphic morpholine salt. In this first of two parts focusing on structure generation methods, many crystal structure prediction (CSP) methods performed well for the small but flexible agrochemical compound, successfully reproducing the experimentally observed crystal structures, while few groups were successful for the systems of higher complexity. A powder X-ray diffraction (PXRD) assisted exercise demonstrated the use of CSP in successfully determining a crystal structure from a low-quality PXRD pattern.

Long-term visual pathway alterations after elemental mercury poisoning: report of a series of 29 cases.

Background: There are few clinical data on retinal involvement after acute exposure to high concentrations mercury and the available reports are based on a small number of patients suffering chronic exposure. The purpose of this paper is to report findings in workers acutely exposed to very high concentrations of mercury vapor with the aim of providing data on a possible direct retinal involvement.

Methods: Twenty-nine patients and 16 controls were evaluated in a comparative case series.

Exploratory field study on the effects of porcine circovirus 2 (PCV-2) sow vaccination at different physiological stages mimicking blanket vaccination.

Background: The objective of the present study was to explore the benefits of Porcine circovirus 2 (PCV-2) blanket vaccination in a sow herd on productive parameters, PCV-2 infection and immune status in sows and their progeny. For this purpose, 288 sows were distributed among four balanced experimental groups. One group remained as negative control group and the other three received 1 mL of PCV-2 Ingelvac Circoflex® intramuscularly at different productive cycle moments: before mating, mid gestation (42-49 days post-insemination) or late gestation (86-93 days post-insemination); phosphate buffered saline (PBS) was used as negative control item.

Assessment of three commercial ELISAs for the detection of antibodies against Porcine epidemic diarrhea virus at different stages of the immune response.

Three commercial ELISAs -two based on spike (E1 and E3) and one on nucleocapsid protein (E2)-were used to analyze the development and persistence of antibodies against Porcine epidemic diarrhea virus (PEDV). Seventy-five four-week-old PEDV-negative piglets were inoculated orally with a European G1b PEDV (INOC) and fourteen were kept as controls (CTRL). After the inoculation, E3 detected positive animals as soon as 7 days post inoculation (dpi), while the earliest detection with E1 and E2 was at 14 dpi.

Fecal microbiota transplantation from warthog to pig confirms the influence of the gut microbiota on African swine fever susceptibility.

African swine fever virus (ASFV) is the causative agent of a devastating hemorrhagic disease (ASF) that affects both domestic pigs and wild boars. Conversely, ASFV circulates in a subclinical manner in African wild pigs, including warthogs, the natural reservoir for ASFV. Together with genetic differences, other factors might be involved in the differential susceptibility to ASF observed among Eurasian suids (Sus scrofa) and African warthogs (Phacochoerus africanus).

Siesta: Recent developments and applications.

A review of the present status, recent enhancements, and applicability of the Siesta program is presented. Since its debut in the mid-1990s, Siesta's flexibility, efficiency, and free distribution have given advanced materials simulation capabilities to many groups worldwide. The core methodological scheme of Siesta combines finite-support pseudo-atomic orbitals as basis sets, norm-conserving pseudopotentials, and a real-space grid for the representation of charge density and potentials and the computation of their associated matrix elements.

Comparison of and porcine circovirus 2 commercial vaccines efficacy when applied separate or combined under experimental conditions.

Background: (Mhyo) and (PCV-2) are two of the most significant infectious agents causing economic losses in the weaning to slaughter period. Due to their similar vaccination age, the objective of this study was to assess the efficacy of two already existing Mhyo (Hyogen®) and PCV-2 (Circovac®) vaccines when administered separately or combined (RTM) by means of Mhyo or PCV-2 experimental challenges.

Results: Seven groups of animals were included in the study, being three of them challenged with PCV-2, three with Mhyo and one composed of non-challenged, non-vaccinated pigs.

Guidelines for Selecting Interlayer Spacers in Synthetic 2D-Based Antiferromagnets from First-Principles Simulations.

Following the recent synthesis of graphene-based antiferromagnetic ultrathin heterostructures made of Co and Fe, we analyse the effect of the spacer between both ferromagnetic materials. Using density functional calculations, we carried out an exhaustive study of the geometric, electronic and magnetic properties for intercalated single Co MLs on top of Ir(111) coupled to monolayered Fe through graphene layers ( = 1, 2, 3) or monolayered -BN. Different local atomic arrangements have been considered to model the Moiré patterns expected in these heterostructures.

A multiscale model of the effect of Ir thickness on the static and dynamic properties of Fe/Ir/Fe films.

The complex magnetic properties of Fe/Ir/Fe sandwiches are studied using a hierarchical multi-scale model. The approach uses first principles calculations and thermodynamic models to reveal the equilibrium spinwave, magnetization and dynamic demagnetisation properties. Finite temperature calculations show a complex spinwave dispersion and an initially counter-intuitive, increasing exchange stiffness with temperature (a key quantity for device applications) due to the effects of frustration at the interface, which then decreases due to magnon softening.

Graphene-based synthetic antiferromagnets and ferrimagnets.

Graphene-spaced magnetic systems with antiferromagnetic exchange-coupling offer exciting opportunities for emerging technologies. Unfortunately, the in-plane graphene-mediated exchange-coupling found so far is not appropriate for realistic exploitation, due to being weak, being of complex nature, or requiring low temperatures. Here we establish that ultra-thin Fe/graphene/Co films grown on Ir(111) exhibit robust perpendicular antiferromagnetic exchange-coupling, and gather a collection of magnetic properties well-suited for applications.

Reading Performance Improvements in Patients with Central Vision Loss without Age-Related Macular Degeneration after Undergoing Personalized Rehabilitation Training.

Purpose: To evaluate the efficacy of a reading rehabilitation program (RRP) in patients with central visual loss (CVL) and assess the impact of the RRP on the quality of life (QoL).

Methods: The RRP included four in-office and 39 in-home training sessions over 6 weeks. Reading speed, duration, and font size were evaluated during each in-office session.

First-principles study of the Fe | MgO(0 0 1) interface: magnetic anisotropy.

We present a systematic first-principles study of Fe | MgO bilayer systems emphasizing the influence of the iron layer thickness on the geometry, the electronic structure and the magnetic properties. Our calculations ensure the unconstrained structural relaxation at scalar relativistic level for various numbers of iron layers placed on the magnesium oxide substrate. Our results show that due to the formation of the interface the electronic structure of the interface iron atoms is significantly modified involving charge transfer within the iron subsystem.

Strain Induced Vortex Core Switching in Planar Magnetostrictive Nanostructures.

The dynamics of magnetic vortex cores is of great interest because the gyrotropic mode has applications in spin torque driven magnetic microwave oscillators, and also provides a means to flip the direction of the core for use in magnetic storage devices. Here, we propose a new means of stimulating magnetization reversal of the vortex core by applying a time-varying strain gradient to planar structures of the magnetostrictive material Fe(81)Ga(19) (Galfenol), coupled to an underlying piezoelectric layer. Using micromagnetic simulations we have shown that the vortex core state can be deterministically reversed by electric field control of the time-dependent strain-induced anisotropy.

A first principles study of thiol-capped Au nanoparticles: structural, electronic, and magnetic properties as a function of thiol coverage.

We have studied the stability of thiolated Au38 nanoparticles (NPs) via density functional theory based calculations varying the coverage from 0 up to 32 molecules. Three different initial core arrangements were considered for the cluster, spherical, tubular, and bi-icosahedral, while thiol groups were attached to the cluster via the sulfur atom either as single molecules or forming more complex staple motifs. After molecular dynamics runs several metastable configurations are found at each coverage thus allowing to analyze the properties of the NPs in the form of ensemble averages.

Autofluorescence Images with Carl Zeiss versus Topcon Eye Fundus Camera: A Comparative Study.

Purpose. To compare the autofluorescence images of the Zeiss versus Topcon eye fundus cameras and design an objective way to quantify it. Procedures.

Fully relativistic pseudopotential formalism under an atomic orbital basis: spin-orbit splittings and magnetic anisotropies.

We present an efficient implementation of the spin-orbit coupling within the density functional theory based SIESTA code (2002 J. Phys.: Condens.

Unilateral acute idiopathic maculopathy: angiography, optical coherence tomography and microperimetry findings.

Unilateral acute idiopathic maculopathy (UAIM) is an uncommon inflammatory disease of the retinal pigment epithelium (RPE) that affects young adults. The variability of clinical features of UAIM makes the diagnosis cumbersome. We report on a 25-year-old man with sudden loss of visual acuity (VA) and a central scotoma in his right eye.

CoPc adsorption on Cu(111): Origin of the C4 to C2 symmetry reduction.

The adsorption of phthalocyanines (Pc) to various surfaces has recently been reported to lead to a lowering of symmetry from C4 to C2 in scanning tunneling microscope (STM) images. Possible origins of the reduced symmetry involve the electronic structure or geometric deformation of the molecules. Here, the origin of the reduction is clarified from a comprehensive theoretical study of CoPc adsorbed on the Cu(111) surface along with the experimental STM data.

Reproducibility of measurements and variability of the classification algorithm of Stratus OCT in normal, hypertensive, and glaucomatous patients.

Purpose: To assess the reproducibility of retinal nerve fiber layer (RNFL) measurements and the variability of the probabilistic classification algorithm in normal, hypertensive and glaucomatous eyes using Stratus optical coherence tomography (OCT).

Methods: Forty-nine eyes (13 normal, 17 ocular hypertensive [OHT] and 19 glaucomatous) of 49 subjects were included in this study. RNFL was determined with Stratus OCT using the standard protocol RNFL thickness 3.

Measurement of corneal swelling variations without removal of the contact lens during extended wear.

Purpose: To validate the use of noncontact scanning slit pachymetry and OCT pachymetry measurements without contact lens (CL) removal, to determine corneal swelling variations during extended wear (EW).

Methods: Central corneal thickness (CCT) was measured with ultrasonic (US) pachymetry, noncontact scanning slit pachymetry (Orbscan II; Bausch & Lomb, Tampa, FL), and optical coherence tomography (OCT) 1 week before the wearing of CLs and during 1 week of EW. High-Dk (lotrafilcon A) and low-Dk (etafilcon A) soft CLs were randomly fitted for EW in the right and left eyes of 20 subjects with normal ocular health.

Intestinal parasites among young children in the interior of Guyana.

Intestinal parasites contribute greatly to morbidity in developing countries. While there have been several studies of the problem in the Caribbean, including the implementation of control programmes, this has not been done for Guyana. The aim of this study was to determine the prevalence of intestinal parasites among young children in a town located in the interior of Guyana.

Identification of Anopheles aquasalis as a possible vector of malaria in Guyana, South America.

Adult female mosquitoes were collected in Mahdia, Guyana, to determine the incidence of malaria in Anopheles species found during the month of June 2000. Centers for Disease Control miniature white (incandescent) light traps, model 512, and miniature black (ultraviolet) light traps, model 912, were used to capture female mosquitoes. Numbers of mosquitoes collected were compared between white and black light traps and between traps set outside and inside of buildings.

HIV prevalence in a gold mining camp in the Amazon region, Guyana.

The prevalence of HIV infection among men in a gold mining camp in the Amazon region of Guyana was 6.5%. This high percentage of HIV infection provides a reservoir for the virus in this region, warranting immediate public health intervention to curb its spread.