Screening of Propolis compounds reveals potential inhibitors of rhinovirus 3C protease: A computational study [0.03%]
计算机模拟筛选蜂胶中抑制鼻病毒3C蛋白酶的化合物
Hafs Essaadi,Marouane Aherkou,Mohammed Hakmi et al.
Hafs Essaadi et al.
Background and aim: Rhinoviruses are major causes of respiratory infections and often aggravate conditions such as asthma. The protein 3C protease plays a crucial role as it blocks the virus replication. This study explor...
Computational study of toluene capture by imidazolium-based ionic liquids paired with acetate, tetrafluoroborate and hexafluorophosphate anions [0.03%]
基于咪唑𬭩的离子液体配合醋酸根、四氟硼酸根和六氟磷酸根捕获甲苯的计算研究
Armaghan Ahmadi,Morteza Zare
Armaghan Ahmadi
In this study, the capture of toluene by imidazolium-based ionic liquids (ILs) paired with acetate, tetrafluoroborate, and hexafluorophosphate anions was theoretically investigated. The geometries of the anions, cations, and ion pairs were ...
A DFT study on degradation of aflatoxin B1 using some reactive oxygen and nitrogen species of plasma-activated water [0.03%]
关于等离子活化水的一些活性氧和氮降解黄曲霉素B1的DFT研究
Zahra Sankohan,Ehsan Zahedi,Mehrdad Ghavami et al.
Zahra Sankohan et al.
The degradation mechanism of aflatoxin B1 using some reactive oxygen and nitrogen species of plasma-activated water have been investigated theoretically at the M06-2X/aug-cc-pVTZ//M06-2X/6-31G(d) level. Diffusion rate coefficient for all st...
Multilinear regression analysis of antiviral medications with topological indices [0.03%]
基于拓扑指数的抗病毒药物多元线性回归分析
Manonmani R,Selvarani P
Manonmani R
Topological indices are effective tools for modeling and predicting the molecular structure and physicochemical properties of medications, eliminating the need for lengthy laboratory procedures. Topological indices offer the benefit of acti...
Electronic and optical properties of zigzag and armchair BeO nanotubes exploiting DFT [0.03%]
基于DFT的碳化硼纳米管的电子和光学性质
Mostafa Khosravi,Abbas Zarifi,Hojat Allah Badehian et al.
Mostafa Khosravi et al.
We have discussed the electronic bandgap and optical spectra of zigzag and armchair beryllium oxide nanotubes utilizing PBEsol exchange-correlation energy functionals in the framework of density functional theory (DFT) as implemented in the...
Identification of 1-O-Galloyl -β-D-glucose as a potent activator of Sirtuin-1: an in-silico study [0.03%]
1-O-没食子酰-β-D-葡萄糖作为Sirtuin-1激活剂的鉴定：一项基于计算的研究
Shanitha Abdul Vahid,Manu Sudhakar,Achuthsankar S Nair et al.
Shanitha Abdul Vahid et al.
Sirt-1 is a deacetylase acting on histones and various non-histone proteins, playing a crucial role in multiple physiological and pathological processes. Scientific efforts to regulate its activity primarily focus on small molecule activato...
Structure-property analysis of dithienopyrrole-based D-π-A-π-D compounds: Electronic and nonlinear optical responses with advanced python-based visualizations [0.03%]
基于二噻烯吡咯的D-π-A-π-D化合物的结构性能分析：电子和非线性光学响应及其先进Python可视化研究
Kamal Ziadi,Abdellatif Aouragh,Abdelatif Messaoudi
Kamal Ziadi
This study investigates the electronic structure and nonlinear optical (NLO) properties of DTP-based D-π-A-π-D compounds using DFT and TDDFT methods. The influence of electron-withdrawing acceptors on charge transfer and the NLO efficienc...
Design of the opto-electronic characteristics of organo-solar cells using the small molecules based on Ullazine [0.03%]
基于Ullazine小分子的有机太阳能电池光电器件性能研究
Zeeshana Bibi,Javed Iqbal,Ali Raza Ayub et al.
Zeeshana Bibi et al.
In the current research, thiophene bridged acceptor moieties are used to replace the acceptor group of the model molecule, resulting in six unique small donor molecules (labeled UAR, UA1, UA2, UA3, UA4, UA5, UA6). For our computational expe...
Exploring novel insecticide candidates: Targeting Na+,K+ -ATPase in Drosophila melanogaster through computational and experimental approaches [0.03%]
通过计算和实验方法在果蝇中靶向Na +，K +– ATP酶探索新型杀虫剂候选物
Tingbo Wang,Jing Miao,Yihe Chang et al.
Tingbo Wang et al.
Pest infestations have been posing a serious and persistent threat to agricultural production. Traditional insecticides are currently confronted with a multitude of problems. The discovery of novel insecticide targets and the screening of a...
An effective statistical moment-based feature extraction technique to identify the phosphoglycerylation sites from protein sequences [0.03%]
一种有效的统计矩特征提取技术用于从蛋白质序列中识别磷甘油化位点
Md Sohrawordi,Md Ali Hossain,Md Al Mehedi Hasan
Md Sohrawordi
A kind of covalent modification known as post-translational modification (PTM) happens following the biosynthesis process, which is important in cell biology research. A reversible PTM called Lysine phosphoglycerylation alters glycolytic en...