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.

Predictive crystallography at scale: mapping, validating, and learning from 1000 crystal energy landscapes.

Computational crystal structure prediction (CSP) is an increasingly powerful technique in materials discovery, due to its ability to reveal trends and permit insight across the possibility space of crystal structures of a candidate molecule, beyond simply the observed structure(s). In this work, we demonstrate the reliability and scalability of CSP methods for small, rigid organic molecules by performing in-depth CSP investigations for over 1000 such compounds, the largest survey of its kind to-date. We show that this highly-efficient force-field-based CSP approach is superbly predictive, locating 99.

[Lu]Lu-PSMA-617 plus enzalutamide in patients with metastatic castration-resistant prostate cancer (ENZA-p): an open-label, multicentre, randomised, phase 2 trial.

Background: Enzalutamide and lutetium-177 [Lu]Lu-prostate-specific membrane antigen (PSMA)-617 both improve overall survival in patients with metastatic castration-resistant prostate cancer. Androgen and PSMA receptors have a close intracellular relationship, with data suggesting complementary benefit if targeted concurrently. In this study, we assessed the activity and safety of enzalutamide plus adaptive-dosed [Lu]Lu-PSMA-617 versus enzalutamide alone as first-line treatment for metastatic castration-resistant prostate cancer.

Facial Selectivity in Mechanical Bond Formation: Axially Chiral Enantiomers and Geometric Isomers from a Simple Prochiral Macrocycle.

In 1971, Schill recognized that a prochiral macrocycle encircling an oriented axle led to geometric isomerism in rotaxanes. More recently, we identified an overlooked chiral stereogenic unit in rotaxanes that arises when a prochiral macrocycle encircles a prochiral axle. Here, we show that both stereogenic units can be accessed using equivalent strategies, with a single weak stereodifferentiating interaction sufficient for moderate to excellent stereoselectivity.

Evaluation of FluSight influenza forecasting in the 2021-22 and 2022-23 seasons with a new target laboratory-confirmed influenza hospitalizations.

Accurate forecasts can enable more effective public health responses during seasonal influenza epidemics. Forecasting teams were asked to provide national and jurisdiction-specific probabilistic predictions of weekly confirmed influenza hospital admissions for one through four weeks ahead for the 2021-22 and 2022-23 influenza seasons. Across both seasons, 26 teams submitted forecasts, with the submitting teams varying between seasons.

Evaluation of a novel platform for placement confirmation of enteral feeding tubes in adults.

Objective: The aim of this study was to validate the ability of a novel, impedance-based platform for nasogastric feeding tube (FT) insertion to correctly predict intragastric FT placement in healthy individuals with and without acid suppression medication.

Methods: Ten patients underwent successive placement of 8, 10, and 12 French FTs with the final intragastric position predicted using an impedance-based algorithm and verified with an abdominal x-ray. Study procedures were repeated after patients received a proton pump inhibitor (PPI) for 3 d.

Confidentiality and Contraception: Protecting Adolescent Care in Response to One State's "Parents' Bill of Rights".

Purpose: This study aims to analyze parent responses to current strict Oklahoma confidentiality and consent laws in an outpatient subspecialty setting.

Methods: A consent for treatment form including an explanation of the benefits of qualified confidential care for adolescents was given to parents of patients under 18 years of age. The form asked parents to waive the right to access confidential portions of the medical record, be present for the physical exam, be present for risk behavior discussions, and consent for hormonal contraception including a subdermal implant.

Reducing overprediction of molecular crystal structures via threshold clustering.

Crystal structure prediction is becoming an increasingly valuable tool for assessing polymorphism of crystalline molecular compounds, yet invariably, it overpredicts the number of polymorphs. One of the causes for this overprediction is in neglecting the coalescence of potential energy minima, separated by relatively small energy barriers, into a single basin at finite temperature. Considering this, we demonstrate a method underpinned by the threshold algorithm for clustering potential energy minima into basins, thereby identifying kinetically stable polymorphs and reducing overprediction.

A Co-conformationally "Topologically" Chiral Catenane.

Catenanes composed of two achiral rings that are oriented (C symmetry) because of the sequence of atoms they contain are referred to as topologically chiral. Here, we present the synthesis of a highly enantioenriched catenane containing a related but overlooked "co-conformationally 'topologically' chiral" stereogenic unit, which arises when a bilaterally symmetric C ring is desymmetrized by the position of an oriented macrocycle.

Mechanically axially chiral catenanes and noncanonical mechanically axially chiral rotaxanes.

Chirality typically arises in molecules because of a rigidly chiral arrangement of covalently bonded atoms. Less generally appreciated is that chirality can arise when molecules are threaded through one another to create a mechanical bond. For example, when two macrocycles with chemically distinct faces are joined to form a catenane, the structure is chiral, although the rings themselves are not.

Accurate measurement of coronary artery calcium in cancer patients using the CT component of PET/CT scans.

Objective: The aim of this study is to establish the correlation between a CAC score derived from the CT component of PET/CT scan (CAC-PET) using in-house software as compared to the conventional technique (CAC-Standard). In addition, the incidence of high CAC scores in asymptomatic cancer patients with low-to-intermediate cardiovascular risk will be determined.

Methods: 100 patients referred for oncologic PET/CT were prospectively recruited to have a conventional CAC score after their PET/CT.

Low evidence for implementation of well-documented implants regarding risk of early revision: a systematic review on total hip arthroplasty.

When introducing an implant, surgeons are subjected to steep learning curves, which may lead to a heightened revision rate. Stepwise introduction revolutionized implant introduction but lacks a last step.No guidelines exist for the introduction of a well-documented implant not previously used in a department.

Evaluating transgender youth and parent interest and preferences regarding support groups.

The purpose of this cross-sectional survey study is to explore transgender teens' and their parents' interest in and preferences regarding support groups in an effort to optimally serve the entire family's needs. The aims of the study were to: (1) describe transgender teens interest level and preferences regarding support groups; (2) describe parents of transgender teens interest level and preferences regarding support groups; and (3) compare responses based on demographics including teens versus parent, natal sex, and gender identity. De-identified surveys were collected from a convenience sample of transgender patients (N = 26), ages 13-18 years, and their parents (N = 20).

Tackling the Tibetan Plateau in a down suit: insights into thermoregulation by bar-headed geese during migration.

Birds migrating through extreme environments can experience a range of challenges while meeting the demands of flight, including highly variable ambient temperatures, humidity and oxygen levels. However, there has been limited research into avian thermoregulation during migration in extreme environments. This study aimed to investigate the effect of flight performance and high altitude on body temperature () of free-flying bar-headed geese (), a species that completes a high-altitude trans-Himalayan migration through very cold, hypoxic environments.

Self-assembly of ML tetrahedral cages incorporating pendant P[double bond, length as m-dash]S and P[double bond, length as m-dash]Se functionalised ligands.

Herein, the synthesis of metal-organic tetrahedral cages featuring flexible thio- and selenophosphate-based ligands is described. The cages were prepared by sub-component self-assembly of A[double bond, length as m-dash]P(OC6H4NH2-4)3 (A = S, Se) or S[double bond, length as m-dash]P(SC6H4NH2-4)3, 2-pyridinecarboxaldehyde, and either Fe[BF4]2 or Co[BF4]2. Preliminary host-guest studies into the ability of the pendant P[double bond, length as m-dash]S and P[double bond, length as m-dash]Se groups to interact with suitable substrates will be discussed.

Impacts of "supermoon" events on the physiology of a wild bird.

The position of the Moon in relation to the Earth and the Sun gives rise to several predictable cycles, and natural changes in nighttime light intensity are known to cause alterations to physiological processes and behaviors in many animals. The limited research undertaken to date on the physiological responses of animals to the lunar illumination has exclusively focused on the synodic lunar cycle (full moon to full moon, or moon phase) but the moon's orbit-its distance from the Earth-may also be relevant. Every month, the moon moves from , its most distant point from Earth-and then to its closest point to Earth.

Safety and outcomes of Lu-DOTATATE for neuroendocrine tumours: experience in New South Wales, Australia.

Background: Peptide receptor radionuclide therapy with Lu-DOTATATE is a promising treatment for inoperable or metastatic neuroendocrine tumours (NET). In 2015, the NSW Ministry of Health provided funding for Lu-DOTATATE treatment of NET under an evaluation framework.

Aims: To examine the safety and outcomes of NET patients treated with Lu-DOTATATE under the evaluation framework and assess the statewide implementation of the NSW Lutate therapy referral and protocol for neuroendocrine cancer patients.

Growing tiny eyes: How juvenile jumping spiders retain high visual performance in the face of size limitations and developmental constraints.

Adult jumping spiders are known for their extraordinary eyesight and complex, visually guided behaviors, including elaborate communicatory displays, navigational abilities, and prey-specific predatory strategies. Juvenile spiders also exhibit many of these behaviors, yet their visual systems are many times smaller. How do juveniles retain high visually guided performance despite severe size constraints on their visual systems? We investigated developmental changes in eye morphology and visual function in the jumping spider Phidippus audax using morphology, histology, ophthalmoscopy, and optical measurements.

Flight feather moult drives minimum daily heart rate in wild geese.

Waterfowl undergo an annual simultaneous flight-feather moult that renders them flightless for the duration of the regrowth of the flight feathers. In the wild, this period of flightlessness could restrict the capacity of moulting birds to forage and escape predation. Selection might therefore favour a short moult, but feather growth is constrained and presumably energetically demanding.

Protecting Adolescent Confidentiality: A Response to One State's "Parents' Bill of Rights".

Purpose: In November, 2014, the State of Oklahoma enacted legislation potentially eliminating the provision of conditional confidential pediatric care. A consent form for treatment specific to adolescent confidential care was developed in response. This study examines parent/guardian response to the consent form.