Hydrophobic π-π stacking interactions and hydrogen bonds drive self-aggregation of luteolin in water [0.03%]
疏水性π-π堆积作用和氢键驱动黄酮醇类化合物杨梅素在水中自聚集行为
Geradius Deogratias,Daniel M Shadrack,Joan J E Munissi et al.
Geradius Deogratias et al.
Luteolin is a flavonoid obtained from different plant species. It is known for its versatile biological activities. However, the beneficial effects of luteolin have been limited to small concentrations as a result of poor water solubility. ...
QSPR study on Hydrophobicity of Pt(II) complexes with surface electrostatic potential-based descriptors [0.03%]
基于表面静电位的描述符的铂(ii)配合物疏水性的QSPR研究
Guang-Yang Cui,Jian-Wei Zou,Jia Chen et al.
Guang-Yang Cui et al.
Pt(II) complexes play an important role in bioinorganic chemistry due to their antitumor activities. In the present study, we focused on building predictive models for the hydrophobicity of Pt(II) complexes. A five-parameter model, integrat...
Nitronium salts as mild and inexpensive oxidizing reagents toward designing efficient strategies in organic syntheses; A mechanistic investigation based on the DFT insights [0.03%]
基于DFT洞察的硝鎓盐作为温和且廉价氧化剂的设计高效有机合成策略的机理调查
Hossein Sabet-Sarvestani,Shadi Bolourian,Hossein Eshghi et al.
Hossein Sabet-Sarvestani et al.
Today, introducing and evaluating the performance of novel reagents are an undeniable part of designing a successful synthetic strategy. Herein, we study the efficiency and mechanism of recently synthesized nitronium salts (e.g., NO2FSO3, N...
Fatemeh Molaei,Omid Farzadian,Maryam Zarghami Dehaghani et al.
Fatemeh Molaei et al.
Herein we served non-equilibrium molecular dynamics (NEMD) approach to simulate thermal rectification in the mono- and polytelescopic Ge nanowires (GeNWs). We considered mono-telescopic structures with different Fat-Thin configurations (15-...
Theoretical studies on 2,3,5,6-Tetra(1H-tetrazol-5-yl)pyrazine and 1,1-diamino-2,2-Dinitroethylene blending system [0.03%]
关于四氮唑基哒嗪与二硝基茋叠层分子薄膜的理论研究
Jun Li,Tao Zhou,Jing Chen et al.
Jun Li et al.
To study the properties of 2,3,5,6-tetra(1H-tetrazol-5-yl)pyrazine (H4TTP) and 1,1'-diamino-2,2'-dinitroethylene (FOX-7) blending system, the structures of H4TTP, FOX-7, and H4TTP/FOX-7 dimers were optimized using density functional theory ...
Mechanism of phenol and p-nitrophenol adsorption on kaolinite surface in aqueous medium: A molecular dynamics study [0.03%]
蒙脱石在水介质中吸附苯酚和对硝基苯酚的机理:分子动力学研究
Danish Khan,Jyoti Kuntail,Indrajit Sinha
Danish Khan
Very few aqueous medium experimental studies focus on the molecular interaction mechanism between the adsorbent and the adsorbate. Herein, we investigate the adsorption of two organic pollutants, phenol and p-nitrophenol (PNP) in dilute aqu...
Sakshi Sharma,Anjali Oudhia,A K Shrivastav et al.
Sakshi Sharma et al.
A novel Zinc Oxide Buckyball (ZnO-b) system has been optimized using the first principle density functional theory (DFT). The study of the structural, electronic, and optical properties of both the pristine and Al, Ga, and Ag-doped ZnO-b an...
Molecular engineering and activity improvement of acetylcholinesterase inhibitors: Insights from 3D-QSAR, docking, and molecular dynamics simulation studies [0.03%]
乙酰胆碱酯酶抑制剂的分子工程及活性改善:基于三维定量结构活性关系、对接及分子动力学模拟研究的见解
Wenqi Gao,Xiaohong Ma,Huijuan Yang et al.
Wenqi Gao et al.
The carbamate molecule rivastigmine was found to possess promising anti-acetylcholinesterase activity, enabling to target and occupy choline binding sites, and as a result, widely used to improve the treatment of Alzheimer's disease (AD). H...
In silico selectivity modeling of pyridine and pyrimidine based CYP11B1 and CYP11B2 inhibitors: A case study [0.03%]
基于吡啶和嘧啶的CYP11B1和CYP11B2抑制剂的体内选择性建模:一个案例研究
Balaji Wamanrao Matore,Purusottam Banjare,Jagadish Singh et al.
Balaji Wamanrao Matore et al.
of selective drug candidates for highly structural similar targets is a challenging task for researchers. The main objective of this study was to explore the selectivity modeling of pyridine and pyrimidine scaffold towards the highly homolo...
First-principles study of CO adsorption on zigzag ZnO nanoribbons towards nanosensor application [0.03%]
一维锌氧化物纳米带CO吸附的第一性原理研究及传感器应用分析
Ravindra Kumar,Ajay K Rakesh,Rachana Yogi et al.
Ravindra Kumar et al.
The efficient detection of toxic gases and development of compact, low dimensional sensors is the center of research activities in the past two decades. In this direction, here we gauged the potential of monatomic thick zigzag ZnO (zZnO) na...