The design of new host-guest complexes represents a fundamental challenge in supramolecular chemistry. At the same time, it opens new opportunities in material sciences or biotechnological applications. A computational tool capable of automatically predicting the binding free energy of any host-guest complex would be a great aid in the design of new host systems, or to identify new guest molecules for a given host. We aim to build such a platform and have used the SAMPL7 challenge to test several methods and design a specific computational pipeline. Predictions will be based on machine learning (when previous knowledge is available) or a physics-based method (otherwise). The formerly delivered predictions with an RMSE of 1.67 kcal/mol but will require further work to identify when a specific system is outside of the scope of the model. The latter is combines the semiempirical GFN2B functional, with docking, molecular mechanics, and molecular dynamics. Correct predictions (RMSE of 1.45 kcal/mol) are contingent on the identification of the correct binding mode, which can be very challenging for host-guest systems with a large number of degrees of freedom. Participation in the blind SAMPL7 challenge provided fundamental direction to the project. More advanced versions of the pipeline will be tested against future SAMPL challenges.We investigated the intersection of religion and boundaries placed around sex using qualitative data from 198 highly religious Muslim, Christian, and Jewish families. Coding performed by two researchers resulted in six core themes that provide insight into the connection between these two domains. Frequency counts of the core themes, participant quotes, and implications are presented-including the benefits of practitioners inquiring into how clients' faith affects sexual behavior and scripts, how fidelity and vows might serve a protective function for the relationships of highly religious couples, and how religion may empower women in terms of sexual boundary setting.
  To evaluate the journey to diagnosis, disease characteristics and burden of disease in male and female patients withaxial spondyloarthritis (axSpA) across Europe.
 
  Data from 2846 unselected patients participating in the European Map of Axial Spondyloarthritis (EMAS) study through an online survey (2017-2018) across 13 countries were analysed. Sociodemographic characteristics, lifestyle, diagnosis, disease characteristics and patient-reported outcomes (PROs) [disease activity -BASDAI (0-10), spinal stiffness (3-12), functional limitations (0-54) and psychological distress (GHQ-12)] were compared between males and females using chi-square (for categorical variables) and student t (for continuous variables) tests.
 
  In total, 1100 (38.7%) males and 1746 (61.3%) females participated in the EMAS. Compared with males, females reported considerable longer diagnostic delay (6.1 ± 7.4 vs 8.2 ± 8.9years; p < 0.001), higher number of visits to physiotherapists (34.5% vs 49.5%; p < 0.001) and to osteopaths (13.3SpA patients report longer diagnostic delay and higher burden of the disease in a large sample of 2846 participants of 13 European countries. • Results reflect unmet needs of European female patients. Healthcare professionals should pay close attention in order to accurately diagnose and efficiently manage axSpA cases while further research should be developed on the cause of reported gender differences.In this scoping review, we sought to summarize the types of outcomes collected in pregnant patients with ankylosing spondylitis (AS), and to identify some methodological limitations related to pregnancy research in these patients. A comprehensive search was done to identify relevant articles in MEDLINE and Embase. We included 21 studies assessing pregnancy outcomes in AS. Most studies reported disease flare during pregnancy, and few reported improved disease activity or stable disease. Disease flare occurred in 25-80% of patients during pregnancy and in 30-100% during the postpartum. There was no increased risk of pre-eclampsia across all studies. Based on two case-control studies, there was an increased risk for prematurity and small for gestational age in AS pregnancies, pooled odds ratio (95% confidence interval) 1.99 (1.30-3.05) and 2.41 (1.22-4.77), respectively.  https://www.selleckchem.com/products/Pomalidomide(CC-4047).html  The etiologies of cesarean section were not related to joint issues from AS but were related to other causes like pre-eclampsia and prematuritympsia and prematurity. • This study provides a comprehensive overview of issues related to research on pregnant women with ankylosing spondylitis (AS). We addressed methodological issues related to the study design, selection of study participants, disease classification, control choice, assessment of outcomes measures, and statistical analysis. • The use of pregnancy registers and validated disease activity measurement tools for pregnancy can enhance pregnancy research in women with AS.
  Besides distinctive respiratory and digestive hallmarks, COVID-19 has been recently associated with a high prevalence of pro-inflammatory and hypercoagulable states known as "COVID-19 Associated Coagulopathy" (CAC), corresponding to a worsening in patients' conditions, whose causes are still to be elucidated. A link between anti-phospholipid antibodies (aPLs) and viral infections has long been suggested. APLs are assessed for anti-phospholipid syndrome (APS) diagnosis, characterized by thrombocytopenia, thrombosis, and coagulopathy. Furthermore, circulating immune complexes (CICs), arisen upon inflammatory responses and related immune dysregulation, can lead to endothelial cell damage and thrombotic complications.
 
  We performed an extended panel including IgG/IgM anti-cardiolipin, IgG/IgM anti-β2-glycoprotein-1, coupled with IgG/IgM anti-prothrombin, IgG/IgM anti-annexin-V on two COVID-19 patient groups (early and late infection time), and a negative control group. IgG CIC analysis followed to evaluate infeen reported in the scientific literature. • Lack of uniformity and the low percentage of aCL/aβ2GP1 positivity preclude a putative role in CAC pathogenesis. • IgG/IgM anti-prothrombin and IgG/IgM anti-annexin-V data show that distribution of positive case number increases in late infection patients, significantly in anti-annexin-V results, suggesting a possible role for these anti-phospholipid antibodies in disease course. • aPLs can arise transiently in some patients with critical illness and SARS-CoV-2 infection (disappearing in a few weeks), as well as in other genetically predisposed patients; they could trigger a "COVID-19-induced-APS-like-syndrome".