Topological Indices Based on Vertex, Edge, Ring, and Distance: Application to Various Physicochemical Properties of Diverse Hydrocarbons

This paper developed the Edge degree-Distance Index (EDI) and Sum of edges (Se) based on the edge and distance of molecular graph. This set of topological indices, EDI, Se combined with VDI, OEI, and RDI proposed in our previous paper can characterize the molecular structures of diverse hydrocarbons well. The regression analyses against nine physicochemical properties, such as boiling points (Bp), critical properties (Tc, Pc, Vc), heat capacities (Cp), and so on, of 1038 diverse hydrocarbons were investigated, and good correlations were obtained

Local and Global Quantitative Structure−Activity Relationship Modeling and Prediction for the Baseline Toxicity

The predictive accuracy of the model is of the most concern for computational chemists in quantitative structure−activity relationship (QSAR) investigations. It is hypothesized that the model based on analogical chemicals will exhibit better predictive performance than that derived from diverse compounds. This paper develops a novel scheme called “clustering first, and then modeling” to build local QSAR models for the subsets resulted from clustering of the training set according to structural similarity. For validation and prediction, the validation set and test set were first classified into the corresponding subsets just as those of the training set, and then the prediction was performed by the relevant local model for each subset. This approach was validated on two independent data sets by local modeling and prediction of the baseline toxicity for the fathead minnow. In this process, hierarchical clustering was employed for cluster analysis, k-nearest neighbor for classification, and partial least squares for the model generation. The statistical results indicated that the predictive performances of the local models based on the subsets were much superior to those of the global model based on the whole training set, which was consistent with the hypothesis. This approach proposed here is promising for extension to QSAR modeling for various physicochemical properties, biological activities, and toxicities

Additional file 1 of Sarcoma of the uterine cervix: experience of a single center

Supplementary Material

Automatic lexical stress detection using acoustic features for computer-assisted language learning

No description supplie

Additional file 1 of Subsequent management and outcomes after first-line PARP inhibitors progression in ovarian cancer patients

Supplementary Material

Appendix – Supplemental material for Nurses’ knowledge of the management of drug-induced peripherally inserted central catheter obstruction: A descriptive phenomenological study

Supplemental material, Appendix for Nurses’ knowledge of the management of drug-induced peripherally inserted central catheter obstruction: A descriptive phenomenological study by Li-yuan Zheng, Yi Peng, Hua Yuan, Shu-xiang Liu, Hui Xue and Xiu-ying Zhang in The Journal of Vascular Access</p

Table_1_The Public's Preferences for Psychological Interventions During the COVID-19 Pandemic: A Discrete Choice Experiment.docx

AimsTo explore the public's preference for psychological interventions through a discrete choice experiment and to provide references for formulating psychological intervention policies and establishing psychological intervention procedures in response to public health emergencies.MethodsThis study is a discrete choice experiment. Attributes and levels were identified through literature reviews, in-depth interviews, focus group discussions, and expert consultations. Experimental design principles were applied to generate choice sets containing different attribute levels and develop a survey instrument. Convenience sampling was conducted nationwide, and 1,045 participants were investigated. A mixed logit model was used to evaluate the public's preferences.ResultsAll attributes in our study were found to have a significant influence on the public's preferences for psychological interventions during the COVID-19 pandemic. The public's preferences for providers and duration were influenced by the public's levels of education and classifications. Furthermore, the most ideal scenario was found to be a one-on-one psychological intervention provided by family and friends through social network platforms, for which the frequency is twice per week, and the duration of each intervention is 0.5–1 h.ConclusionsThe public's preferences for psychological interventions during the COVID-19 pandemic are affected by the method, form, frequency, provider, and duration of interventions. Our findings provide references for the formulation of psychological intervention policies and the establishment of psychological intervention procedures in response to public health emergencies.</p

Associations between <i>TLRs</i> polymorphisms and overall cancer risk by cancer types.

<p>The results were in bold, if the <i>P</i><0.05.</p>*<p><i>P</i> values for heterogeneity test. If the result of the heterogeneity test was <i>p</i>>0.05, ORs were pooled according to the fixed-effect model. Otherwise, the random-effect model was used.</p

Boosting Adsorption and Catalysis of Polysulfides by Multifunctional Separator for Lithium–Sulfur Batteries

Lithium–sulfur (Li–S) batteries are considered promising energy storage technologies due to their high energy density and environmental friendliness. However, the unsatisfactory electrochemical performance mainly caused by dissolution and shuttling of polysulfides limits their application. Herein, a multifunctional separator, i.e., the sodium alginate (SA) fiber membrane with in situ loading of ZIF-67 attached on the polyacrylonitrile (PAN) matrix (ZIF-67/SA-PAN), is developed for Li–S batteries. On the basis of the synergistic adsorption and catalytic effect, ZIF-67/SA-PAN can inhibit the shuttling of polysulfides and promote fast transformation of the intercepted polysulfides, as revealed by in situ characterization and theoretical calculations. The ZIF-67/SA-PAN separator endows Li–S batteries with high reversible capacity (e.g., 797.4 mAh g–1 with a high sulfur loading of 5.45 mg cm–2 at 0.1 C) and long cycle life (500 cycles at 1 C). The ZIF-67/SA-PAN functional separator in this work can provide a facile and inexpensive approach to fabricate practical Li–S batteries

Associations between <i>TLRs</i> polymorphisms and overall cancer risk by races.

<p>The results were in bold, if the <i>P</i><0.05.</p>*<p><i>P</i> values for heterogeneity test. If the result of the heterogeneity test was <i>p</i>>0.05, ORs were pooled according to the fixed-effect model. Otherwise, the random-effect model was used.</p