Integrative Modeling in the Age of Machine Learning: A Summary of HADDOCK Strategies in CAPRI Rounds 47-55.

The HADDOCK team participated in CAPRI rounds 47-55 as server, manual predictor, and scorers. Throughout these CAPRI rounds, we used a plethora of computational strategies to predict the structure of protein complexes. Of the 10 targets comprising 24 interfaces, we achieved acceptable or better models for 3 targets in the human category and 1 in the server category.

Detection of Hypoglycin A and MCPrG Metabolites in the Milk and Urine of Pasture Dairy Cows after Intake of Sycamore Seedlings.

Hypoglycin A (HGA), methylenecyclopropylglycine (MCPrG), hypoglycin B (HGB), and γ-glutamyl-α-(methylenecyclopropyl) glycine (γ-glutamyl-MCPrG) are secondary plant metabolites occurring in sycamore maple () as well as several other Sapindaceae (e.g., ).

Acute right insular ischaemic lesions and poststroke left ventricular dysfunction.

Introduction: Myocardial injury related to acute ischaemic stroke is common even without primary cardiac disease. We intended to determine associations between values of left ventricular ejection fraction (LVEF) and ischaemic stroke lesion sites.

Methods: Of a local database, patients with acute first-ever ischaemic stroke confirmed by brain imaging but without pre-existing heart disease were included.

Integration of ICTs in teaching practices: propositions to the SAMR model.

This article aims to analyze the experiences of teachers on the uses of ICTs in the development of teaching practices within the framework of a new learning ecology. We use the SAMR model to scale the levels of ICTs contributions in each practice. 116 teachers from a public educational institution in Brazil answered a questionnaire during the pandemic scenario, while conducting emergency remote teaching.

Co-Occurrence of Hypoglycin A and Hypoglycin B in Sycamore and Box Elder Maple Proved by LC-MS/MS and LC-HR-MS.

Hypoglycin A (HGA) and methylenecyclpropylglycine (MCPrG) are formed by some maple trees ( species) and have been associated with incidences of atypical myopathy among horses in pastures. In this work, a simple and sensitive ultra-performance liquid chromatography tandem mass spectrometry (UPLC-MS/MS) method without derivatization was developed for the quantification of HGA and MCPrG in maple samples and validated according to EU guidelines. The LOQ presented here for HGA (16.

Investigations on the Transfer of Quinolizidine Alkaloids from into the Milk of Dairy Cows.

Lupin varieties with a low content of quinolizidine alkaloids (QAs) like blue sweet lupin (BSL) have long been used as a protein source for dairy cows. A health concern for humans may arise from the transfer of acute toxic QAs from feed into cow's milk. This study is the first to quantify the transfer of QAs from BSL into cow's milk with experimental and modeling methods.

Efficient DNA Repair Mitigates Replication Stress Resulting in Less Immunogenic Cytosolic DNA in Radioresistant Breast Cancer Stem Cells.

Cancer stem cells (CSCs) are a major cause of tumor therapy failure. This is mainly attributed to increased DNA repair capacity and immune escape. Recent studies have shown that functional DNA repair homologous recombination (HR) prevents radiation-induced accumulation of DNA in the cytoplasm, thereby inhibiting the intracellular immune response.

[German national survey of lecturers in ophthalmology on student teaching in the 2020/21 corona pandemic].

Background: The corona pandemic has had a significant impact on the conditions of university student teaching. Due to the pandemic-related contact restrictions, digital teaching formats were widely used instead of the previous face-to-face teaching. In the summer semester of 2020 students received this well and evaluated it positively in recent publications.

US EPA's TSCA risk assessment approach: a case study of asbestos in automotive brakes.

The United States Environmental Protection Agency (US EPA) is currently refining its approach for risk assessments conducted under the amended Toxic Substances Control Act (TSCA), largely based on recommendations from the National Academies of Sciences, Engineering, and Medicine (NASEM). We identified several issues with the current TSCA risk assessment approach that were not addressed by NASEM in its recommendations. Here, we demonstrate these issues with a case study of the 'Risk Evaluation for Asbestos, Part 1: Chrysotile Asbestos,' which US EPA released in December 2020.

Activation of Epidermal Growth Factor Receptor Sensitizes Glioblastoma Cells to Hypoxia-Induced Cell Death.

Background: The epidermal growth factor receptor (EGFR) signaling pathway is genetically activated in approximately 50% of glioblastomas (GBs). Its inhibition has been explored clinically but produced disappointing results, potentially due to metabolic effects that protect GB cells against nutrient deprivation and hypoxia. Here, we hypothesized that EGFR activation could disable metabolic adaptation and define a GB cell population sensitive to starvation.

Chronic inflammation, Adverse Outcome Pathways, and risk assessment: A diagrammatic exposition.

Inflammasomes are a family of pro-inflammatory signaling complexes that orchestrate inflammatory responses in many tissues. The NLRP3 inflammasome has been implicated in several diseases associated with chronic inflammation. In this paper, we present an Adverse Outcome Pathway (AOP) for NLRP3-induced chronic inflammatory diseases that demonstrates how NLRP3 can cause a transition from acute to chronic inflammation, and ultimately the onset of disease.

Serine-dependent redox homeostasis regulates glioblastoma cell survival.

Background: The amino acid serine is an important substrate for biosynthesis and redox homeostasis. We investigated whether glioblastoma (GBM) cells are dependent on serine for survival under conditions of the tumour microenvironment.

Methods: Serine availability in GBM cells was modulated pharmacologically, genetically and by adjusting serine and glycine concentrations in the culture medium.

Critical review of the evidence for a causal association between exposure to asbestos and esophageal cancer.

Esophageal cancers comprise about 1% of all cancers diagnosed in the US but are more prevalent in other regions of the world. Several regulatory agencies have classified asbestos as a known human carcinogen, and it is linked to multiple diseases and malignancies, including lung cancer and mesothelioma. In a 2006 review of the epidemiological literature, the Institute of Medicine (IOM) did not find sufficient evidence to demonstrate a causal relationship between asbestos exposure and esophageal cancer.

Alien limb phenomenon following posterior cerebral artery stroke: a distinct clinical entity.

Alien limb syndrome following stroke within the territory of the posterior cerebral artery is exceedingly rare. A right-handed female experienced left homonymous hemianopia, visuospatial neglect, and proprioceptive loss of her left hemi-body. She experienced unintended, involuntary movements of her left arm and hand, which interfered with and disturbed motor actions of daily life performed with her right upper limb.

[Some aspects of energy-saving pacing in the light of the author's studies].

Unlabelled: Pacemaker working time, which was in the beginning not more than one year, reached the maximum in the first half of the 70s, then shortened to between a few to several years. Aim of the study was investigated the electrical properties of the endocavitary pacemaker leads, considered the possibility of manufacturing a longlasting pacemaker ("lifetime pacemaker") and examined the preference of patients in relation to dimensions of the implanted device.

Materials And Methods: The investigation included 190 electrodes with cathodes coated with titanium nitride (TIJ and TIR), 244--coated with iridium (SXA and SXV) and 90--coated with black platinum (DXA and DXV).

[Progress in the diagnosis and treatment of cardiac amyloidosis].

The heart is an organ often occupied by various forms of amyloidosis; cardiomyopathies are the leading cause of mortality in patients with amyloidosis. Cardiac amyloidosis is often diagnosed late because of nonspecific symptoms and missed early signs in the imaging routine. A method for treating cardiac amyloidosis depends on the type of amyloid protein.

[Analysis of P wave duration and dispersion in paroxysmal atrial fibrillation].

Unlabelled: Some findings in standard electrocardiogram (ECG) may be associated with paroxysmal atrial fibrillation (AF). The aim of the study was to evaluate P wave duration and P wave dispersion (Pdysp) derived from 12-lead standard surface ECG in sinus rhythm in patients with history of AF in comparison to control subjects without AF and with premature ventricular ectopic beats (PVEB).

Material And Methods: The study group consisted of 20 patients (pts), 9M.

[Parameters of cardiac pacing and effectiveness of defibrillation during implantable cardioverter-defibrillator lead implantation to right ventricle outflow tract].

Unlabelled: Traditional implantation site for implantable cardioverter-defibrillator (ICD) is right ventricular apex (RVA). According to many data, this location ensures low enough defibrillation threshold. ICDs are more often implanted in patients with impaired left ventricle function, in whom, along with disease progression, the need for permanent stimulation develops.

[Electrocardiogram in the cardiovascular rare diseases].

Electrocardiography is a method which can not be replaced by any other examination in arrhythmias. It also plays a crucial role in the diagnosis of arrhythmic rare diseases by providing not only diagnostic data, but also paving the way for treatment. This article presents some characteristic examples of ECG in arrhythmic rare diseases (i.