Understanding the performance of graphdiyne membrane for the separation of nitrate ions from aqueous solution at the atomistic scale [0.03%]
从原子尺度上理解石墨炔膜分离水溶液中硝酸根离子的性能
Sima Majidi,Hamid Erfan-Niya,Jafar Azamat et al.
Sima Majidi et al.
A molecular dynamics simulation study is conducted to investigate the capability of the pristine graphdiyne nanosheet for nitrate ion separation from water. The removal of nitrate ion contaminants from water is of critical importance as it ...
Synthesis mechanism of dimethylhexane-1,6-dicarbamate from 1,6-hexamethylenediamine, urea and methanol: A molecular scale study based on density functional theory [0.03%]
基于密度泛函理论的1,6-己烷二胺、脲和甲醇缩聚合成N,N'-dimethylhexane-1,6-dicarbamate机理研究
Tao Yu,Yitao Si,Jiancheng Zhou et al.
Tao Yu et al.
This work provides a molecular scale insight into non-phosgene synthesis based on the reaction of dimethylhexane-1,6-dicarbamate from 1,6-hexamethylenediamine, urea and methanol with computational electronic method. By exploring almost all ...
Analysis of the microscopic interactions between processed Polygonatum cyrtonema polysaccharides and water [0.03%]
微加工黄精多糖与水的微观相互作用分析
Jun Liu,Changzhou Chen,Wenfeng Tu et al.
Jun Liu et al.
The dissolution and microscopic interactions of processed Polygonatum cyrtonema polysaccharides in water are extremely important because they strongly influence the process to extract these polysaccharides from water. In this paper, molecul...
Surface wettability of various phases of titania thin films: Atomic-scale simulation studies [0.03%]
各种二氧化钛薄膜相的表面润湿性：原子尺度模拟研究
Peng Zhu,Davoud Dastan,Lin Liu et al.
Peng Zhu et al.
In the paper, the wettability of different phases of TiO2 thin films (anatase, brookite, and rutile) have been studied using molecular-dynamics simulation. The principle of micro-wetting is discussed. The simulation results show that the co...
In-depth analysis of the interactions of various aryl hydrocarbon receptor ligands from a computational perspective [0.03%]
从计算角度对多种芳香烃受体配体相互作用的深入分析研究
Farag E S Mosa,Ayman O S El-Kadi,Khaled Barakat
Farag E S Mosa
Aryl hydrocarbon receptor (AhR) is a ligand-dependent transcription factor that acts as a machinery that controls the expression of many genes, including cytochrome P450 CYP1A1, CYP1A2 and CYP1B1. It plays a principal role in numerous biolo...
Cellulose Iβ microfibril interaction with pristine graphene in water: Effects of amphiphilicity by molecular simulation [0.03%]
分子模拟在水中带有两亲性的原始石墨烯与纤维素Iβ微纤丝的相互作用的影响
Linghan Kong,Rasha Alqus,Chin W Yong et al.
Linghan Kong et al.
Graphene-cellulose interactions have considerable potential in the development of new materials. In previous computational work (Biomacromolecules2016, 16, 1771), we predicted that the model 100 hydrophobic surface of cellulose interacted f...
Energetics and electronics of polar Diels-Alder reactions at the atomic level: QTAIM and IQA analyses of complete IRC paths [0.03%]
极性狄尔斯-阿尔德反应的能垒和电子性质在原子水平上的研究：完整IRC路径的QTAIM和IQA分析
Lucas Freitas Feitosa,Renan Borsoi Campos,Wagner Eduardo Richter
Lucas Freitas Feitosa
The mechanism of Diels-Alder reactions between cyclopentadiene and several cyanoethylenes was studied by means of Density Functional Theory calculations using QTAIM and IQA (Interacting Quantum Atoms) analyses along complete IRC paths. Each...
Investigation of the substituted-titanium nanocages using computational chemistry [0.03%]
计算化学在钛取代纳米笼中的研究应用
Mustafa M Kadhim,Evan Abdulkareem Mahmood,Vahideh Abbasi et al.
Mustafa M Kadhim et al.
We are investigated substitution effects of titanium heteroatoms on band gap, charge and local reactivity of C20-nTin heterofullerenes (n = 1-5), at different levels and basis sets. The C18Ti2-2 nanocage is considered as the most kineticall...
Residue interaction network and molecular dynamics simulation study on the binding of S239D/I332E Fc variant with enhanced affinity to FcγRIIIa receptor [0.03%]
基于残基互作网络和分子动力学模拟的S239D/I332E突变Fc与高亲和力结合FcγRIIIa机制研究
Petrina Jebamani,Dinesh Kumar Sriramulu,Sun-Gu Lee
Petrina Jebamani
Engineering of Fc has been adapted as an efficient method for enhanced or reduced affinity towards Fc receptors in the development of therapeutic antibodies. S239D/I332E mutation of Fc induces approximately two logs greater affinity to the ...
Rational design of thermophilic CYP119 for progesterone hydroxylation by in silico mutagenesis and docking screening [0.03%]
基于计算诱变和分子对接筛选的热稳定性CYP119突变体理性设计及位点饱和_mut
Ekin Kestevur Doğru,Gülce Güralp,Arzu Uyar et al.
Ekin Kestevur Doğru et al.
Steroid-based chemicals can affect the metabolism, immune functions, and development of sexual characteristics. Because of these effects, steroid derivatives are widely used in the pharmaceutical industry. Progesterone is a steroid-based ho...