Systematic research on gallium atom-doped neutral small- and medium-sized gas-phase magnesium clusters: A DFT study of GaMg (n=2-12) clusters.

Structure, stability, charge transfer, chemical bonding, and spectroscopic properties of Ga atom-doped neutral Mg (n = 2-12) clusters have been systematically investigated by CALYPSO and density functional theory. All cluster structures are based on "tetrahedral" and "yurt-like" growth except for GaMg. The ground state isomer of GaMg with high symmetry structure is predicted to be the best-fit candidate for the "magic" cluster because of its excellent stability.

Structural Genomic Analysis of SARS-CoV-2 and Other Coronaviruses.

Severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) is the causative agent of the coronavirus disease 2019 (COVID-19) pandemic. In this study, we conducted a comparative analysis of the structural genes of SARS-CoV-2 and other CoVs. We found that the sequence of the E gene was the most evolutionarily conserved across 200 SARS-CoV-2 isolates.

Computational Exploration on the Structural and Optical Properties of Gold-Doped Alkaline-Earth Magnesium AuMg ( = 2-12) Nanoclusters: DFT Study.

Using CALYPSO crystal search software, the structural growth mechanism, relative stability, charge transfer, chemical bonding and optical properties of AuMg ( = 2-12) nanoclusters were extensively investigated based on DFT. The shape development uncovers two interesting properties of AuMg nanoclusters contrasted with other doped Mg-based clusters, in particular, the planar design of AuMg and the highly symmetrical cage-like of AuMg. The relative stability study shows that AuMg has the robust local stability, followed by AuMg.

The diagnostic and prognostic role of myocardial injury biomarkers in hospitalized patients with COVID-19.

Objective: The aim of this study was to systematically and comprehensively evaluate the diagnostic and prognostic value of myocardial injury biomarkers in COVID-19 patients.

Methods: This is a retrospective cohort study of confirmed COVID-19 patients that were admitted to the Renmin Hospital of Wuhan University from January 30, 2020 to February 15, 2020.

Results: Receiver operating characteristic (ROC) curve analysis demonstrated that cTnI-ultra had the highest area under the curve (AUC) at 0.

Estimation of incubation period and serial interval of COVID-19: analysis of 178 cases and 131 transmission chains in Hubei province, China.

A novel coronavirus disease, designated as COVID-19, has become a pandemic worldwide. This study aims to estimate the incubation period and serial interval of COVID-19. We collected contact tracing data in a municipality in Hubei province during a full outbreak period.

Searching new structures of beryllium-doped in small-sized magnesium clusters: Be Mg (Q = 0, -1; n = 1-11) clusters DFT study.

Using CALYPSO method to search new structures of neutral and anionic beryllium-doped magnesium clusters followed by density functional theory (DFT) calculations, an extensive study of the structures, electronic and spectral properties of Be Mg (Q = 0, -1; n = 2-11) clusters is performed. Based on the structural optimization, it is found that the Be Mg (Q = 0, -1) clusters are shown by tetrahedral-based geometries at n = 2-6 and tower-like-based geometries at n = 7-11. The calculations of stability indicate that Be Mg , Be Mg , and Be Mg clusters are "magic" clusters with high stability.

Systematic Theoretical Study on Structural, Stability, Electronic, and Spectral Properties of Si ( = 0, ±1; = 1-11) Clusters of Silicon-Magnesium Sensor Material.

By using CALYPSO searching method and Density Functional Theory (DFT) method at the B3LYP/6-311G (d) level of cluster method, a systematic study of the structures, stabilities, electronic and spectral properties of Si ( = 1-11; = 0, ±1) clusters of silicon-magnesium sensor material, is performed. According to the calculations, it was found that when > 4, most stable isomers in Si ( = 1-11; = 0, ±1) clusters of silicon-magnesium sensor material are three-dimensional structures. Interestingly, although large size Si clusters show cage-like structures, silicon atoms are not in the center of the cage, but tend to the edge.

Treatment models of cardiac rehabilitation in patients with coronary heart disease and related factors affecting patient compliance.

Coronary heart disease is a serious threat to human health. In China, medical care for the population has been focused on therapy with little follow-up of treated patients. The efficacy of therapy; however, is highly dependent on post-therapy recovery.

kmcEx: memory-frugal and retrieval-efficient encoding of counted k-mers.

Motivation: K-mers along with their frequency have served as an elementary building block for error correction, repeat detection, multiple sequence alignment, genome assembly, etc., attracting intensive studies in k-mer counting. However, the output of k-mer counters itself is large; very often, it is too large to fit into main memory, leading to highly narrowed usability.