A non-perturbative pairwise-additive analysis of charge transfer contributions to intermolecular interaction energies.

Energy decomposition analysis (EDA) based on absolutely localized molecular orbitals (ALMOs) decomposes the interaction energy between molecules into physically interpretable components like geometry distortion, frozen interactions, polarization, and charge transfer (CT, also sometimes called charge delocalization) interactions. In this work, a numerically exact scheme to decompose the CT interaction energy into pairwise additive terms is introduced for the ALMO-EDA using density functional theory. Unlike perturbative pairwise charge-decomposition analysis, the new approach does not break down for strongly interacting systems, or show significant exchange-correlation functional dependence in the decomposed energy components.

The growth and age structure of Chilean jack mackerel (Trachurus murphyi) following its influx to New Zealand waters.

The Chilean jack mackerel (Trachurus murphyi) is a predominantly Southeast Pacific Ocean species. It is relatively difficult to determine its age, and multiple studies of its growth off South America have produced markedly different sets of von Bertalanffy parameters. T.

Thromboembolic Events in Patients With Left Ventricular Assist Devices Are Related to Microparticle-Induced Coagulation.

Thromboembolic events (TEs) are a feared complication in patients supported by a continuous-flow left ventricular assist device (LVAD). The aim of the study was to analyze the role of circulating microparticles (MPs) in activating the coagulation system in LVAD patients, which might contribute to the occurrence of TEs. First, we analyzed the effect of LVAD support on endothelial function, on the levels of endothelial MPs (EMPs) and platelet MPs (PMPs), and on the procoagulative activity of circulating MPs (measured as MP-induced thrombin formation) before LVAD implantation, post-implantation, and at a 3 month follow-up (n = 15).

The analysis of left ventricular ejection fraction after minimally invasive surgery for primary mitral valve regurgitation.

Background: Although minimally invasive mitral valve surgery (MIMVS) has become the first choice for primary mitral regurgitation (MR) in recent years, clinical evidence in this field is yet limited. The main focus of this study was the analysis of preoperative (Pre), postoperative (Post), and 1-year follow-up (Fu) data in our series of MIMVS to identify factors that have an impact on the left ventricular ejection fraction (LVEF) evolution after MIMVS.

Methods: We reviewed the perioperative and 1-year follow-up data from 436 patients with primary MR (338 isolated MIMVS und 98 MIMVS combined with tricuspid valve repair) to analyze patients' baseline characteristics, the change of LV size, the postoperative evolution of LVEF and its factors, and the clinical outcomes.

German Multicenter Experience With a New Leaflet-Based Transcatheter Mitral Valve Repair System for Mitral Regurgitation.

Objectives: The aim of this study was to investigate the procedural and short-term safety and efficacy of a new leaflet-based transcatheter mitral valve repair system.

Background: The PASCAL repair system has been recently approved for percutaneous treatment of mitral regurgitation (MR). Novel characteristics are broad paddles positioned around a central spacer and the ability for independent leaflet capture.

Two year outcome in nonagenarians undergoing percutaneous mitral valve repair.

Aims: Percutaneous mitral valve repair (PMVR) has emerged as standard treatment in selected patients with clinically relevant mitral regurgitation (MR) and increased surgical risk. We aimed to evaluate the safety and clinical outcomes in nonagenarians undergoing PMVR.

Methods And Results: Altogether, 493 patients with severe MR who were treated with PMVR were included in this open-label prospective study and followed up for 2 years.

Facet Joint Replacement: Intermediate- and Long-Term Outcome in a Large Case Series.

Background:  The long-term outcome of facet joint replacement (FJR) still is to be proven.

Methods:  We present a prospective case series of 26 (male-to-female ratio of 1:1; mean age: 61 years) patients undergoing FJR with a follow-up of at least 1 year (range: 12-112; mean: 67 months). Visual analog scale (VAS) for back and leg pain, Oswestry Disability Index (ODI), and the 12-Item Short Form Health Survey (SF-12) were applied pre- and postoperatively (after 3, 6, and 12 months) as well as at the last follow-up ( = 24).

Serial Circulating Tumor DNA Mutational Status in Patients with KRAS-Mutant Metastatic Colorectal Cancer from the Phase 3 AIO KRK0207 Trial.

Background: We assessed the usefulness of circulating tumor DNA (ctDNA) pre- or post-treatment initiation for outcome prediction and treatment monitoring in metastatic colorectal cancer (mCRC).

Methods: Droplet digital PCR was used to measure absolute mutant V-Ki-ras2 Kirsten rat sarcoma viral oncogene ((mut)KRAS) ctDNA concentrations in 214 healthy controls (plasma and sera) and in 151 tissue-based mutKRAS positive patients with mCRC from the prospective multicenter phase 3 trial AIO KRK0207. Serial mutKRAS ctDNA was analyzed prior to and 2-3 weeks after first-line chemotherapy initiation with fluoropyrimidine, oxaliplatin, and bevacizumab in patients with mCRC and correlated with clinical parameters.

Mining the red deer genome (CerEla1.0) to develop X-and Y-chromosome-linked STR markers.

Microsatellites are widely applied in population and forensic genetics, wildlife studies and parentage testing in animal breeding, among others, and recently, high-throughput sequencing technologies have greatly facilitated the identification of microsatellite markers. In this study the genomic data of Cervus elaphus (CerEla1.0) was exploited, in order to identify microsatellite loci along the red deer genome and for designing the cognate primers.

Genetic Variants of the NKG2C/HLA-E Receptor-Ligand Axis Are Determinants of Progression-Free Survival and Therapy Outcome in Aggressive B-Cell Lymphoma.

Aggressive B-cell lymphomas account for the majority of non-Hodgkin lymphomas (B-NHL). NK cells govern the responses to anti-CD20 monoclonal antibodies and have emerged as attractive targets for immunotherapy in subtypes of B-NHL. NKG2C and its cognate ligand HLA-E represent key molecules for fine-tuning of NK cell-mediated immune responses.

Features of Menstruation and Menstruation Management in Individuals with Rett Syndrome.

Study Objective: To describe features of menstruation, menstrual-related symptoms, and menstrual management in females with Rett syndrome (RTT) to help develop a clinical approach to these parameters in RTT.

Design: Retrospective cross-sectional chart review and prospective survey.

Setting: Cincinnati Children's Hospital Medical Center, Rett Syndrome and Related Spectrum Disorders Clinic.

High-gamma modulation language mapping with stereo-EEG: A novel analytic approach and diagnostic validation.

Objective: A novel analytic approach for task-related high-gamma modulation (HGM) in stereo-electroencephalography (SEEG) was developed and evaluated for language mapping.

Methods: SEEG signals, acquired from drug-resistant epilepsy patients during a visual naming task, were analyzed to find clusters of 50-150 Hz power modulations in time-frequency domain. Classifier models to identify electrode contacts within the reference neuroanatomy and electrical stimulation mapping (ESM) speech/language sites were developed and validated.

Percutaneous left ventricular assist support is associated with less pulmonary congestion and lower rate of pneumonia in patients with cardiogenic shock.

Objectives: The aim of this study was to investigate the impact of acute left ventricular unloading by percutaneous left ventricular assist device on pulmonary congestion and pneumonia in patients with cardiogenic shock (CS).

Methods: In this retrospective study, we analysed patients with CS who received the Impella percutaneous left ventricular assist device (n=50) compared with those who received intra-aortic balloon pump (IABP) support (n=50). Pulmonary congestion was longitudinally assessed while on support by calculating characteristic findings on the chest X-ray using the Halperin score.

Implementation of the Mini-Child Tourette Syndrome Impairment Scale: Relationships to Symptom Severity and Treatment Decisions.

Functional impairment is an important factor in Tic Disorder treatment decisions. We evaluated the mini Child Tourette Syndrome Impairment Scale (mini-CTIM) for correlation with symptom severity and association with interventions. A total of 61 randomly selected tic encounters were retrospectively analyzed for mini-CTIM correlation with symptom severity scores and compared between patients who received treatment and those who did not.

Age-related changes in appendicular lean mass in males with Duchenne muscular dystrophy: A retrospective review.

Background: Appendicular lean mass (ALM) trajectory in males with Duchenne muscular dystrophy (DMD) has potential applicability for treatment and research and has not been characterized.

Methods: This chart review included longitudinal data on 499 males with DMD receiving glucocorticoids and 693 controls, ages 5 to 22.9 y.

Cellular Immunity in COVID-19 Convalescents with PCR-Confirmed Infection but with Undetectable SARS-CoV-2-Specific IgG.

We investigated immune responses against severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) among a group of convalescent, potential blood donors in Germany who had PCR-confirmed SARS-CoV-2 infection. Sixty days after onset of symptoms, 13/78 (17%) study participants had borderline or negative results to an ELISA detecting IgG against the S1 protein of SARS-CoV-2. We analyzed participants with PCR-confirmed infection who had strong antibody responses (ratio >3) as positive controls and participants without symptoms of SARS-CoV-2 infection and without household contact with infected patients as negative controls.

Deep sedation versus general anaesthesia for transcatheter mitral valve repair: an individual patient data meta-analysis of observational studies.

Aims: The aim of this meta-analysis was to compare general anaesthesia (GA) and deep sedation (DS) with regard to safety and length of intensive care unit (ICU) stay in patients undergoing percutaneous edge-to-edge mitral valve repair (PMVR).

Methods And Results: Four studies comparing GA and DS in patients undergoing PMVR were included in an individual patient data meta-analysis. Data were pooled after multiple imputation.

Dijet Resonance Search with Weak Supervision Using sqrt[s]=13 TeV pp Collisions in the ATLAS Detector.

This Letter describes a search for narrowly resonant new physics using a machine-learning anomaly detection procedure that does not rely on signal simulations for developing the analysis selection. Weakly supervised learning is used to train classifiers directly on data to enhance potential signals. The targeted topology is dijet events and the features used for machine learning are the masses of the two jets.

Permissive HLA-DPB1 mismatches in HCT depend on immunopeptidome divergence and editing by HLA-DM.

In hematopoietic cell transplantation (HCT), permissive HLA-DPB1 mismatches between patients and their unrelated donors are associated with improved outcomes compared with nonpermissive mismatches, but the underlying mechanism is incompletely understood. Here, we used mass spectrometry, T-cell receptor-β (TCRβ) deep sequencing, and cellular in vitro models of alloreactivity to interrogate the HLA-DP immunopeptidome and its role in alloreactive T-cell responses. We find that permissive HLA-DPB1 mismatches display significantly higher peptide repertoire overlaps compared with their nonpermissive counterparts, resulting in lower frequency and diversity of alloreactive TCRβ clonotypes in healthy individuals and transplanted patients.

Soluble HLA-G and HLA-G Bearing Extracellular Vesicles Affect ILT-2 Positive and ILT-2 Negative CD8 T Cells Complementary.

Tumor immune escape is associated with both, the expression of immune checkpoint molecules on peripheral immune cells and soluble forms of the human leukocyte antigen-G (HLA-G) in the blood, which are consequently discussed as clinical biomarker for disease status and outcome of cancer patients. HLA-G preferentially interacts with the inhibitory receptor immunoglobulin-like transcript (ILT) receptor-2 in the blood and can be secreted as free soluble molecules (sHLA-G) or via extracellular vesicles (EV). To investigate the contribution of these two forms to the expression of checkpoint molecules in peripheral blood, we primed peripheral blood mononuclear cells with purified soluble sHLA-G1 protein, or EV preparations derived from SUM149 cells transfected with membrane-bound HLA-G1 or control vector prior to anti-CD3/CD28 T cell activation.

Well-woman care and HPV vaccination rates in women with Rett syndrome.

Background: Lifespan has increased in individuals with Rett syndrome (RTT), but little is currently known about the provision of well-woman care to these individuals.

Objective: To collect data on well-woman examinations and human papillomavirus (HPV) vaccination rates in women with RTT to understand the current state of women's healthcare in individuals with RTT.

Methods: A retrospective cross-sectional chart review and prospective survey of 77 patients with Rett syndrome who were cared for at a single specialty clinic over five years was conducted to collect data on women's health examinations and HPV vaccination rates.

HLA class II donor specific antibodies are associated with graft cirrhosis after liver transplant independent of the mean fluorescence intensity level.

Background: The importance of donor-specific antibodies (DSA) after liver transplantation (LT) for graft and patient survival is an ongoing controversy. So far it has not been elucidated when and in how far DSA are harmful for graft and patient survival. Therefore, we had the aim to investigate the association of DSA with complications after LT.

CP Properties of Higgs Boson Interactions with Top Quarks in the tt[over ¯]H and tH Processes Using H→γγ with the ATLAS Detector.

A study of the charge conjugation and parity (CP) properties of the interaction between the Higgs boson and top quarks is presented. Higgs bosons are identified via the diphoton decay channel (H→γγ), and their production in association with a top quark pair (tt[over ¯]H) or single top quark (tH) is studied. The analysis uses 139  fb^{-1} of proton-proton collision data recorded at a center-of-mass energy of sqrt[s]=13  TeV with the ATLAS detector at the Large Hadron Collider.