Molecular dynamics simulations of the self-organization of side-chain decorated polyaromatic conjugation molecules: phase separated lamellar and columnar structures and dispersion behaviors in toluene solvent

The self-organization of five model side-chain decorated polyaromatic asphaltene molecules with or without toluene solvent was investigated by means of atomistic molecular dynamic (MD) simulations. It was found that the organizational structure of polycyclic asphaltene molecules is significantly affected by the position and length of side chains. In the present study, two types of phase-separated stacking configurations, including the phase separated lamellar structure (PSLS) and the phase separated columnar structure (PSCS), were found. The PSLS and PSCS were also maintained in the presence of a small amount of toluene additive (30% wt fraction). When adding excess toluene molecules, the asphaltene molecules formed highly dispersed nanoaggregates. The dynamic properties of the π–π stacking structures in the PSLS and PSCS, as well as the nanoaggregates, were probed. It was found that the number and size of alkyl side chains significantly impacted the size and number of π–π stacking structures in the aggregates. Through tracking the structural evolution of the nanoaggregates, a possible dissociation mechanism of nanoaggregates is also suggested.

The self-organization of five model side-chain decorated polyaromatic asphaltene molecules with or without toluene solvent was investigated by means of molecular dynamic (MD) simulations.     

Psychometric properties of the Zephyr bioharness device: a systematic review

Background

Technological development and improvements in Wearable Physiological Monitoring devices, have facilitated the wireless and continuous field-based monitoring/capturing of physiologic measures in healthy, clinical or athletic populations. These devices have many applications for prevention and rehabilitation of musculoskeletal disorders, assuming reliable and valid data is collected. The purpose of this study was to appraise the quality and synthesize findings from published studies on psychometric properties of heart rate measurements taken with the Zephyr Bioharness device.

Methods

We searched the Embase, Medline, PsycInfo, PuMed and Google Scholar databases to identify articles. Articles were appraised for quality using a structured clinical measurement specific appraisal tool. Two raters evaluated the quality and conducted data extraction. We extracted data on the reliability (intra-class correlation coefficients and standard error of measurement) and validity measures (Pearson/Spearman’s correlation coefficients) along with mean differences. Agreement parameters were summarised by the average biases and 95% limits of agreement.

Results

A total of ten studies were included: quality ratings ranged from 54 to 92%. The intra-class correlation coefficients reported ranged from 0.85–0.98. The construct validity coefficients compared against gold standard calibrations or other commercially used devices, ranged from 0.74–0.99 and 0.67–0.98 respectively. Zephyr Bioharness agreement error ranged from ??4.81 (under-estimation) to 3.00 (over-estimation) beats per minute, with varying 95% limits of agreement, when compared with gold standard measures.

Conclusion

Good to excellent quality evidence from ten studies suggested that the Zephyr Bioharness device can provide reliable and valid measurements of heart rate across multiple contexts, and that it displayed good agreements vs. gold standard comparators – supporting criterion validity.

     

Acupressure Therapy for Acute Ankle Sprains: A Randomized Clinical Trial

Background

Ankle sprains occur frequently among young and active people, accounting for almost 2 million injuries per year. Previous reports suggest that acupressure therapy for acute ankle sprains may shorten the recovery time.

Combined spectroscopy methods and molecular simulations for the binding properties of trametinib to human serum albumin

Trametinib is a novel anticancer drug for treating metastatic cutaneous melanoma. The present study probed into the binding of trametinib to human serum albumin (HSA) through spectroscopy methods and molecular simulations. Trametinib could quench the fluorescence of HSA through static quenching which could be probed via fluorescence spectroscopy and time-resolved fluorescence. Thermodynamic parameters and docking results indicated that hydrogen bonds and van der Waals forces play crucial roles in this binding process, which exerts almost no effect on the HSA conformation under synchronous fluorescence, three-dimensional fluorescence, circular dichroism spectra, and molecular dynamics simulations. Site marker displacement experiments and molecular docking reveal that trametinib primarily binds to Sudlow site I of HSA. In addition, the trametinib–HSA interaction was hardly influenced by varying amino acid (glutamine, alanine, glycine, and valine) concentrations. This study can provide useful information for the pharmacokinetic properties of trametinib.

Probing the binding properties of trametinib to human serum albumin.     

Robotic-assisted vs. laparoscopic and abdominal myomectomy for treatment of uterine fibroids: a meta-analysis

Uterine fibroids are extremely common uterine neoplasms. However, whether robotic-assisted laparoscopic myomectomy (RALM) is superior to laparoscopic myomectomy (LM) or abdominal myomectomy (AM) is still debatable. Consequently, we aimed to compare the three currently major surgical techniques used in patients with uterine fibroids. We searched the PubMed, the Cochrane Library, MEDLINE, Embase, and Web of Science databases up to April 22, 2017. The meta-analysis included 20 studies involving 2852 patients. The number of complications [odd ratio (OR) 0.52, p?=?0.009], estimated blood loss (EBL) [weighted mean difference (WMD) ?33.03, p?=?0.02], conversions (OR 0.34, p?=?0.03), and postoperative bleeding (OR 0.18, p?=?0.03) in RALM cases was significantly less than that for LM. The numbers of complications (OR 0.56, p?=?0.03), length of hospital stay (WMD ?1.74, p?p?p?p?相似文献   

Analysis of anomalous origin of coronary arteries by coronary angiography in Chinese patients with coronary artery disease

With the development of coronary angiography for the diagnosis of coronary artery disease, its clinical significance in detecting coronary artery anomalies and evaluating the seriousness is attracting more attention. In the study we aimed to assess the prevalence of anomalous origin of coronary arteries in a Chinese population who underwent coronary angiography for coronary artery disease, and explore any patterns in the common variants and typical anomalies, especially the potentially serious ones. Patients who underwent coronary angiography from January 2013 to December 2016 in Fuwai Hospital were included. Baseline characteristics and angiographic data were collected, the incidence of anomalous origin of coronary arteries was calculated, and the typical patterns were analyzed. Comparisons between the present results and those of existing reports were also conducted. A total of 110,158 patients were included in the study, among which 0.76% (835 cases) had anomalous origin of coronary arteries. Among the anomalies, the incidences of anomalous origin of the right coronary artery (RCA), the left coronary artery (LCA), both the RCA and LCA, single coronary artery (SCA) and dextrocardia were 76.76% (641 cases), 14.61% (122 cases), 1.80% (15 cases), 4.67% (39 cases) and 2.16% (18 cases), respectively. Moreover, 47.54% (397 cases) of the anomalies were shown to be potentially serious, and an RCA arising from the left sinus of Valsalva (LSV) was the most common subtype (39.28%, 328 cases). Although anomalous origin of coronary arteries is not quite common, more clinical attention should be paid to this condition due to the potential risk of serious sequelae.     

Cardiac function in patients with polymyositis or dermatomyositis: a three-dimensional speckle-tracking echocardiography study

Cardiac event is a major cause of death in patients with idiopathic inflammatory myopathies (IIM). The most frequent IIMs are polymyositis (PM) and dermatomyositis (DM). The purpose of this study was to analyze cardiac involvement by three-dimensional speckle-tracking echocardiography (3D STE) in patients with PM or DM, and to identify the relationship of cardiac injury with clinical characteristics and disease-specific parameters. 60 PM/DM patients with preserved left ventricular ejection fraction and 30 matched healthy controls were assessed by conventional echocardiography, 3D STE with biventricular strain analysis and electrocardiogram. Compared to controls, patients with PM/DM had significantly diminished left ventricular global longitudinal systolic strain and right ventricular longitudinal systolic strain (LVGLS, ? 20.3?±?2.5 vs. ? 23.4?±?1.7%; RVLS, ? 19.4?±?4.2 vs ? 24.8?±?2.0%; both P?<?0.001), and longer QTc intervals(421.0?±?38.4 vs 400.6?±?14.5 ms, P?=?0.001). Multiple regression analysis showed that Myositis Damage Index (MDI) was independently associated with LVGLS (R²?=?0.44, P?=?0.002) and RVLS (R²?=?0.56, P?<?0.001) in PM/DM patients with established disease course more than 1 year. In multivariate analysis of pooled data for all the PM/DM patients, when MDI was excluded due to missing observations, disease duration correlated with worse LVGLS (R²?=?0.24, P?=?0.002), while concomitant interstitial lung disease correlated with worse RVLS (R²?=?0.30, P?<?0.001). Disease activity scores (Myositis Intention to Treat Activities Index) had a weak positive correlation with QTc intervals (r_sp = 0.31, P?=?0.02). Our results suggest that cardiac injury in PM/DM is a long-term process and its severity depends on patients’ heterogeneous clinical features and systemic disease burden.