Insight into pyrolysis mechanism of 1,2-propylene glycol: Based on density functional theory and wavefunction analysis [0.03%]
基于密度泛函理论和波函数分析的1,2-丙二醇裂解机制探讨
Jiankang Liang,Dongdong Zhang,Yi Cao et al.
Jiankang Liang et al.
The multiple thermal decomposition mechanisms of 1,2-propylene glycol are studied through theoretical calculation and experiment, including carbon chain break, dehydrogenation and dehydration mechanism. The wavefunction is employed to analy...
Simulation study of the mechanism of mesoscopic adsorption and the evolution of molecular dynamics of a surfactant/polymer composite on the surface of low rank coal [0.03%]
低阶煤表面复合驱体系的介尺度吸附机制及分子动力学演化模拟研究
Qiu Bao,Jingzhi Xu,Wen Nie et al.
Qiu Bao et al.
In this paper, the head group, tail group, and main chain of a single type of surfactant were constructed by a mesoscopic simulation, and the interaction between the simulated surfactant and coal dust both on its own and in a composite with...
Yunju Zhang,Meilian Zhao,Yongguo Liu et al.
Yunju Zhang et al.
Quantum chemical computations and transition state theory are employed to systematically research the influence of a single molecule water on the BrO + HONO reaction. Two distinct reactions, namely BrO + trans-HONO and BrO + cis-HONO are ex...
Quantum chemical hydrogenolysis strategy for elimination of heteroatoms in biomass homologous organic compounds based on oxolane and thiolane [0.03%]
基于氧烷和硫烷的生物质同系物有机化合物杂原子脱除的量子化学氢解策略研究
Simplice Koudjina,Wilfried G Kanhounnon,Gaston A Kpotin et al.
Simplice Koudjina et al.
Bio-oils obtained from biomass contain heteroatoms compounds, like oxolane and thiolane. It is quite difficult for industrialist to purify such refractory bio-oils. One of the efficient strategies for the elimination of heteroatoms is hydro...
Elucidating the binding mechanism of LPA species and analogs in an LPA4 receptor homology model [0.03%]
阐明LPA亚型及其类似物在LPA4受体同源模型中的结合机制
Huiqun Wang,Mengchu Li,Celsey M St Onge et al.
Huiqun Wang et al.
Lysophosphatidic acid receptor 4 (LPA4) has emerged as a potential therapeutic target for the treatment of a variety of diseases, including cancer and obesity-induced diabetes, but its structure remains to be revealed. In the present work, ...
Molecular dynamics simulation of drug delivery across the cell membrane by applying gold nanoparticle carrier: Flutamide as hydrophobic and glutathione as hydrophilic drugs as the case studies [0.03%]
基于金纳米粒载体跨细胞膜传递药物的分子动力学模拟研究:以氟他胺和谷胱甘肽为模型药物的研究
Nafiseh Farhadian,Malihe Samadi Kazemi,Fatemeh Moosavi Baigi et al.
Nafiseh Farhadian et al.
In this study, molecular dynamics simulation is applied to investigate drug transport in both pure state and conjugated with neutral gold nanoparticle (AuNP) as a drug carrier inside dipalmitoylphosphatidylcholine (DPPC) membrane. Flutamide...
Adsorption and diffusion of the H2/CO2/CO/MeOH/EtOH mixture into the ZIF-7 using molecular simulation [0.03%]
分子模拟在ZIF-7中H2/CO2/CO/MeOH/EtOH混合物的吸附及扩散研究
Zahra Keyvanloo,Ali Nakhaei Pour,Fateme Moosavi
Zahra Keyvanloo
The adsorption and diffusion of synthesis gas components (methanol, ethanol, H2, CO2, and CO molecules) in ZIF-7 by grand canonical Monte Carlo and molecular dynamics simulation were investigated. The initial diffusion coefficient at the be...
The aggregation of multiple miR-29a cancer biomarkers induced by graphene quantum dots: Molecular dynamics simulations [0.03%]
石墨烯量子点诱导的多个miR-29a癌症生物标志物聚集:分子动力学模拟
Saowalak Natmai,Nattapon Kuntip,Deanpen Japrung et al.
Saowalak Natmai et al.
MicroRNAs (miRNAs) are small non-coding RNAs that play a role in regulating gene expression. MiRNAs are focused on as potential cancer biomarkers due to their involvement in the cancer development. New effective techniques for extracting mi...
Effects of oxidizing molecules on the thermal decomposition of TTDO by ab initio molecular dynamics simulations [0.03%]
基于从头算分子动力学模拟的氧化分子对TTDO热解的影响
Jincheng Ji,Weihua Zhu
Jincheng Ji
Oxidizing molecules play a very important role in improving the comprehensive properties of energetic materials. Recently, a series of energetic cocrystals containing 2,4,6-triamino-1,3,5-triazine-1,3-dioxide (TTDO) and oxidizing molecule h...
In-silico functional and structural annotation of hypothetical protein from Klebsiella pneumonia: A potential drug target [0.03%]
肺炎克雷伯菌假想蛋白质的基因功能和结构注释及作为药物靶点的潜力研究
Vishakha Singh,Poonam Dhankhar,Vikram Dalal et al.
Vishakha Singh et al.
Klebsiella pneumonia is known to cause several nosocomial infections in immunocompromised patients. It has developed resistance against a broad range of presently available antibiotics, resulting in high mortality rates in patients and decl...