Zwitterionic polymers as high-performance corrosion inhibitors: Ab-Initio quantum insights and experimental validation for iron-containing surfaces [0.03%]
用于铁基表面的高性能缓蚀剂型两性离子聚合物：从头算量子见解及实验验证
Rodolfo Cisneros-Dévora,Enrique Soto-Castruita,Ricardo Cerón-Camacho et al.
Rodolfo Cisneros-Dévora et al.
A polymeric-zwitterionic corrosion inhibitor (PZCI) to reduce the corrosion rate of pristine or initially degraded iron surfaces exposed to an HCl acidic aqueous medium is proposed, and its performance was both quantum-theoretically and exp...
Mohsen Doust Mohammadi,Poonam Parkar,Ajay Chaudhari
Mohsen Doust Mohammadi
Lithium clusters have emerged as promising candidates for gas sensing applications due to their tunable electronic properties and high reactivity. In this study, we systematically investigate the adsorption behaviour of CO, CO2, CS2, SO2, N...
Oxygen reduction reaction catalyzed by C2N nanosheet doped with a phosphorous atom: Insights from DFT calculations [0.03%]
基于DFT计算的掺磷C2N纳米片催化氧气还原反应的研究
Mina Shahdust,Mehdi D Esrafili,Morteza Vahedpour
Mina Shahdust
Oxygen reduction reaction (ORR) is among the most key processes in energy conversion and storage devices like fuel cells (FCs) and batteries. Nevertheless, the slow kinetics of the ORR at the cathode electrode remains as an important challe...
Characterization of a novel thermostable α-amylase from Calothrix sp. using insilico approaches [0.03%]
基于计算方法表征嗜热芽孢杆菌新型α-淀粉酶特性
Alenna Crystiene Lima Farias de Sousa,Larissa Queiroz Dos Santos,Gabriel Albuquerque Xavier et al.
Alenna Crystiene Lima Farias de Sousa et al.
Cyanobacteria, photoautotrophic microorganisms found in diverse environments, are promising producers of bioactive compounds with industrial applications. Among these, α-Amylases hydrolyze α(1,4) glycosidic bonds in starch, generating fer...
Novel two variable-QSPR analysis for authentication and typification of vegetable oils [0.03%]
新型双变量QSPR分析在植物油鉴别和分类中的应用
Pablo R Duchowicz,Mariano G Mandelbaum,Arturo A Vitale et al.
Pablo R Duchowicz et al.
In the ongoing research studies on the prediction of complex chemical mixtures, the present work typifies various vegetable oils containing fatty acids in given proportions and extracted from different plant sources. This is important in th...
Unraveling the potential targeting activity of propolis against transcriptional regulator prfA from Listeria monocytogenes to combat listeriosis [0.03%]
解卷蜜蜂胶针对李斯特氏菌转录调节因子prfA的潜在靶向活性以对抗列表eria中毒
Ramya Ravindhiran,Kavitha Dhandapani
Ramya Ravindhiran
Listeria monocytogenes is a causative agent for pernicious listeriosis outbreaks worldwide and it has attained more alertness due to the emergence of resistance and mortality rate. A transcriptional regulator (prfA) regulates all the virule...
In silico-guided exploration of SIRT6 modulation: Discovery of new fragments hits inhibitors [0.03%]
基于计算机的SIRT6调控研究：新的片段命中抑制剂的发现
Ignazio Sardo,Giulia Culletta,Ugo Perricone et al.
Ignazio Sardo et al.
Sirtuin 6 (SIRT6) has recently gained significant attention due to its dual role in various cancers and its involvement in crucial biological processes such as DNA damage repair, telomere maintenance, and metabolic regulation. Despite this,...
Tailoring the properties of Ti3C2 MXenes via transition metal doping for RRAM applications: Using ab-initio calculation [0.03%]
利用第一性原理计算通过过渡金属掺杂调控MXene的性能用于RRAM应用中
Tooba Aleem,Muhammad Imran,Fayyaz Hussain et al.
Tooba Aleem et al.
Experts consider MXene as a highly sophisticated material that can be utilized in creating effective optoelectronic gadgets due to its exceptional physical properties. Here, the theoretical aspects of the structural, phonon, thermodynamic s...
Machine learning decision tree-based models for predicting the antibacterial activity of Lamiaceae essential oils against Staphylococcus aureus [0.03%]
基于机器学习决策树的模型预测唇形科精油对金黄色葡萄球菌抗菌活性的影响
Daniel de Oliveira Miranda,Miller Santos Ferreira,Albert Katchborian-Neto et al.
Daniel de Oliveira Miranda et al.
Essential oils (EOs) are complex mixtures of volatile specialised metabolites derived from plants with well-documented antimicrobial properties. Their antibacterial activity is influenced by the composition, concentration, and synergistic i...
In silico development of a broad-spectrum vaccine against ESKAPE pathogens [0.03%]
计算机辅助开发一种广谱ESKAPE病原体疫苗
Mario González-Cruz,Abraham Reyes-Gastellou,Juan Arturo Castelán-Vega et al.
Mario González-Cruz et al.
Antimicrobial-resistant ESKAPE pathogens (Enterococcus faecium, Staphylococcus aureus, Klebsiella pneumoniae, Acinetobacter baumannii, Pseudomonas aeruginosa, and Enterobacter cloacae) have significantly restricted therapeutic alternatives ...