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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

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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
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...
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...
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...
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, ...
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...
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...
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...
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...
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...