Structure, Dynamics, and Interfacial Behavior in Ionic Liquid-Alcohol Binary Mixtures: A Molecular Dynamics Simulation Study [0.03%]
离子液体-醇二元混合物的结构、动态及界面行为分子动力学模拟研究
Maryam Behzadi,Maryam Heydari Dokoohaki,Amin Reza Zolghadr
Maryam Behzadi
In this study, molecular dynamics (MD) simulations were conducted to elucidate the influence of cation type, anion type, and alcohol type on the bulk and interfacial properties of binary mixtures of ionic liquids (ILs) and alcohols. Simulat...
Concentration-Dependent Structures and Ultrafast Dynamics within Aqueous BeF2: From Ion Complexes to Extended Networks [0.03%]
浓度依赖的氢氧化铍水合物体系内的结构和超快动力学：从离子复合物到扩展网络
Zhou Liang,Peng Jiahui,You Min et al.
Zhou Liang et al.
Salt-concentration effects on the structural dynamics of aqueous beryllium fluoride (BeF2) must be elucidated to advance the separation and dehydration processes. This study systematically investigates BeF2-solution concentration-dependent ...
Multiscale Modeling of Enzymatic Efficiency in Multienzyme Complex: Effect of Interenzyme Distance, Crowding Effect and Side Reactions [0.03%]
多酶复合物中酶促效率的多重尺度模型：酶间距离、拥挤效应和副反应的影响
Parisa Fasihianifard,Kingsley Y Wu,Shivansh Kaushik et al.
Parisa Fasihianifard et al.
Molecular association is one of the most fundamental principles of chemistry and biology. Biomolecular complexes need to colocalize sequential catalytic and chemical processes such that the intermediates are precisely positioned to diffuse ...
Mechanism and Free Energy Landscape of tRNA Charging at the Active Site of Leucyl tRNA Synthetase: A QM/MM Simulation Study with Enhanced Sampling [0.03%]
利用增强采样QM/MM模拟研究亮氨酰-tRNA合成酶活性中心tRNA装载的机制与自由能景观
Saheb Dutta,Nilashis Nandi,Amalendu Chandra
Saheb Dutta
Leucyl-tRNA synthetase facilitates the transfer of leucine from leucyl-adenylate (Leu-AMP) to the 3'-terminal A76 of tRNALeu during the charging step of aminoacylation reaction. In the present study, we have investigated the charging step i...
Yurii B Tsaplev,Ivan D Burtsev,Aleksei V Trofimov
Yurii B Tsaplev
Assessment of the gel structure and determination of the limitations of the rotational diffusion in the structural elements (cells) of the gel was achieved through studying changes in the fluorescence anisotropy in a series of luminophores ...
Prediction of Methane Adsorption Isotherms in Metal-Organic Frameworks by Neural Networks: Two-Dimensional Energy Gradient Feature and Masked Learning Mechanism [0.03%]
基于神经网络的金属有机框架甲烷吸附等温线预测：二维能量梯度特征及掩膜学习机制
Meng-En Dong,Xuanjun Wu,Weiquan Cai
Meng-En Dong
Metal-organic frameworks (MOFs) have shown great application potential in the field of energy gas storage and separation due to their unique tunable porosity and pore environment. Accurate prediction of the methane adsorption isotherms of M...
Multitarget Design of Fluorinated Carboxylate Electrolytes for Lithium-Metal Batteries under Low Temperature [0.03%]
低温锂金属电池氟代羧酸酯电解质的 multitarget 设计研究
Jipeng Xu,Xiaojuan Tang,Jin Cheng et al.
Jipeng Xu et al.
To improve the lithium metal battery (LMB) performance under low temperature, developing advanced electrolytes is an effective strategy. Compared to traditional ethylene carbonate (EC) electrolytes, carboxylate-based electrolytes are potent...
Multiscale Simulations Elucidate the Mechanism of Polyglutamine Aggregation and the Role of Flanking Domains in Fibril Polymorphism [0.03%]
多尺度模拟阐明了聚谷氨酰胺聚集的机理及边缘结构域在纤维多态性中的作用
Avijeet Kulshrestha,Tien Minh Phan,Azamat Rizuan et al.
Avijeet Kulshrestha et al.
Protein aggregation, which is implicated in aging and neurodegenerative diseases, typically involves a transition from soluble monomers and oligomers to insoluble fibrils. Polyglutamine (polyQ) tracts in proteins can form amyloid fibrils, w...
Cage and Microheterogeneity Dynamics Control Ionic Transport in Ionic Liquid-Based K-Ion Battery Electrolytes [0.03%]
“限制结构和微异质性动力学控制离子液体基钾离子电池电解质的离子传输”
Ritesh G Nayak,Bhabani S Mallik
Ritesh G Nayak
We report the dynamics and microheterogeneity of an ionic liquid-based electrolyte consisting of potassium bis(fluorosulfonyl)imide [KFSI] salt and N-methyl N-propyl pyrrolidinium bis(fluorosulfonyl)imide [PYR13FSI] ionic liquid at differen...
P S Krstic,A Maan,B E Koel et al.
P S Krstic et al.
The diffusion coefficients of D and Li were calculated in amorphous, glassy Li+D mixtures for various concentrations of D in lithium over the temperature range 100-1000 K. The densities of the mixtures as a function of temperature were also...