首页 文献索引 SCI期刊 AI助手
期刊目录筛选

期刊名:Journal of molecular graphics & modelling

缩写:J MOL GRAPH MODEL

ISSN:1093-3263

e-ISSN:1873-4243

IF/分区:3.0/Q1

文章目录 更多期刊信息

共收录本刊相关文章索引3008
Clinical Trial Case Reports Meta-Analysis RCT Review Systematic Review
Classical Article Case Reports Clinical Study Clinical Trial Clinical Trial Protocol Comment Comparative Study Editorial Guideline Letter Meta-Analysis Multicenter Study Observational Study Randomized Controlled Trial Review Systematic Review
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. ...
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...
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-...
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 ...
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...
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...
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...
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...