Physisorption of trichloroethylene and tetrachloroethylene on novel zeta arsenene nanotubes - A first-principles study [0.03%]
三氯乙烯和四氯乙烯在新型zeta砷烯纳米管上的物理吸附-从头算研究
M S Jyothi,V Nagarajan,R Chandiramouli
M S Jyothi
The structural stability of novel ζ-arsenene nanotubes (ζ-AsNT) is studied based on the density functional theory framework and is used as a base material for the detection of trichloroethylene and tetrachloroethylene vapours. The formati...
Comparative QM/MM study on the inhibition mechanism of β-Hydroxynorvaline to Threonyl-tRNA synthetase [0.03%]
β-羟基诺瓦林抑制蛋氨酰-trna合成酶的机制的比较量子力学/分子力学研究
Mohamed M Aboelnga,James W Gauld
Mohamed M Aboelnga
β-Hydroxynorvaline (βHNV) is unnatural amino acid structurally identical to the threonine amino acid with branched ethyl group instead of threonine's methyl. It is a known competitive inhibitor that readily bind to Threonyl-tRNA synthetas...
Dual therapeutic approach to modulate Glycogen Synthase kinase -3 beta (GSK-3Β) and inhibitor of nuclear factor kappa kinase-beta (IKK-β) receptors by in silico designing of inhibitors [0.03%]
基于受体Glycogen合酶激酶-3β（GSK-3β）和核因子κ轻链增强子的抑制剂（Ikk-β）的双治疗途径的分子设计研究
Suchandra Roy Acharyya,Plaboni Sen,Thirukumaran Kandasamy et al.
Suchandra Roy Acharyya et al.
Cancer malignancies require the application of advanced strategies leading to the development of novel theranostic. Quite often drugs target a variety of receptors in the cell signaling cascades that could be explored to combat aggressive t...
Identification of potential inhibitors against FemX of Staphylococcus aureus: A hierarchial in-silico drug repurposing approach [0.03%]
基于计算机的药物重定位技术在金黄色葡萄球菌FemX潜在抑制剂中的应用研究
Shakilur Rahman,Karunamoy Rajak,Sabyashachi Mishra et al.
Shakilur Rahman et al.
Staphylococcus aureus causes a wide range of common diseases in both community-acquired and hospital-acquired environments. The treatment becomes challenging due to the emergence of multi-drug resistant strains such as Methicillin-Resistant...
Identifying highly effective coumarin-based novel cholinesterase inhibitors by in silico and in vitro studies [0.03%]
基于计算和体外研究的高效香豆素类胆碱酯酶抑制剂的鉴定
Ferah Comert Onder,Kader Sahin,Murat Senturk et al.
Ferah Comert Onder et al.
Inhibition of high cholinesterase levels including acetylcholinesterase (AChE) and butyrylcholinesterase (BChE), is one of the most important strategies for the treatment of Alzheimer's disease (AD). Clinically limited drugs are used in the...
The effect of loading methods on the microstructural evolution and degree of strain localization in Cu50Zr50 metallic glass composite nanowires: A molecular dynamics simulation study [0.03%]
加载方式对Cu50Zr50金属玻璃复合纳米线微观结构演化及应变局域化程度的影响：分子动力学模拟研究
Ganesh Katakareddi,Natraj Yedla
Ganesh Katakareddi
In this work, the Cu50Zr50 metallic glass composite nanowire (MGCNW) is subjected to uniaxial tensile, bending, and cyclic deformation. The effect of loading methods on the microstructural evolution and degree of strain localization is inve...
Modification of benzoindenothiophene-based organic dye with fused thiophenes for efficient dye-sensitized solar cells [0.03%]
基于苯并吲哚诺噻吩类有机染料的稠环硫
Sheng Fan,Zhao-Rong Sun,Hua Shi et al.
Sheng Fan et al.
Recently low-energy-gap benzoindenothiophene (BIT)-based organic dyes have been experimentally sensitized to dye-sensitized solar cells (DSSCs) with impressive 10.9% power conversion efficiency. This paper presents a computational study of ...
Enhancing the performance of BN nanosheets as promising anode material for Li-ion batteries with carbon-doping [0.03%]
碳掺杂提升BN纳米片作为锂离子电池阳极性能的潜力
Neha Tyagi,Neeraj K Jaiswal
Neha Tyagi
Li-ion batteries (LIB) are an integral part of portable electronic gadgets. Enhancing the performance of LIB is an active area of research. Here, we investigated the lithiation properties of pure and C-doped BN (BCN) nanosheets using densit...
Metals doped carbon nanotubes and carbon nanocages (Co2-CNT(8, 0) and Sc2-C78) as catalysts of ORR in fuel cells [0.03%]
掺杂金属的碳纳米管和碳纳米笼(Co2-CNT(8，0) 和Sc2-C78)作为燃料电池ORR催化剂
Zhongyang Liu,Cunhong Li,Reza Marzavi
Zhongyang Liu
The nano structures (CNT(8, 0) and C78) are doped with two Co and Sc metals in order to obtain the suitable catalysts to process the ORR. The effects of different solvents on ORR on Co-C-C-Co-CNT(8, 0) and Sc-C78 are examined in benzene, me...
Revisiting the birth of NaCl crystals using molecular dynamics simulation [0.03%]
利用分子动力学模拟重现NaCl晶体的生成过程
C R Soares,Y M H Gonçalves,B A C Horta et al.
C R Soares et al.
Molecular dynamics simulations were used to investigate the initial stage of phase separation mechanisms for an oversaturated electrolytic solution. We developed a low computational cost methodology to determine the simulation frames where ...