Can Synergistic Solvation Increase Polarity Beyond Water? An Intriguing Case Study of Aqueous Binary Mixtures of 1,2-Dimethoxyethane, 2-Methoxyethanol, and Ethylene Glycol [0.03%]
协同溶剂化能否使溶剂极性超越水？以乙二醇单甲醚、乙二醇二甲醚及乙二醇的水溶液为对象的研究
Puspal Mukherjee,Sanchaita Das,Deblina Mallick et al.
Puspal Mukherjee et al.
In this study, the synergistic behavior of aqueous binary mixtures of 1,2-dimethoxyethane (DME), 2-methoxyethanol (2ME), and ethylene glycol (EG) was investigated using three solvatochromic dyes: coumarin 461 (C461), 4-aminophthalimide (4AP...
Quantum Mechanics-Calibrated Classical Simulation of Earth-Abundant Divalent Metal Bis(trifluoromethanesulfonyl)imide Molar Conductivity in Organic Cosolvents with Onsager Transport Formalism [0.03%]
基于ONSAGER输运形式的量子力学校准的经典模拟计算双原子金属双(三氟甲烷磺酰亚胺)在有机助溶剂中的摩尔电导率
Yang Wei,Junwei Lucas Bao
Yang Wei
Molar conductivities are one of the fundamental transport properties of electrolytes that reflect the complex and dynamic interactions between ions and solvents comprehensively. The quantitative accuracy of experimental input-free simulatio...
Exploring the Potential Interaction between the Functional Prion Protein CPEB3 and the Amyloidogenic Pathogenic Protein Tau [0.03%]
探讨功能型朊蛋白CPEB3与淀粉样Tau病理性蛋白的潜在互作关系
Ann Teres Babu,Arshad Abdul Vahid,Dhanya S Reselammal et al.
Ann Teres Babu et al.
Abnormal aggregation of tau protein is pathologically linked to Alzheimer's disease, while the aggregation of the prion-like RNA-binding protein (RBP) CPEB3 is functional and is associated with long-term memory. However, the interaction bet...
Context Dependency of Hydrophobicity in Intrinsically Disordered Proteins: Insights from a New Dewetting Free Energy-Based Hydrophobicity Scale [0.03%]
固有无序蛋白中疏水性的影响因素——来自新型脱湿自由能基疏水性标度的见解
Saeed Najafi,Samuel Lobo,M Scott Shell et al.
Saeed Najafi et al.
The interaction between amino acids (AAs) and hydration water is fundamental to protein folding and protein-protein interactions. Here, we proposed a hydrophobicity scale for AAs based on their computed free energetic cost of dewetting. Thi...
Stephan L Grage,Nadja Guschtschin-Schmidt,Beibei Meng et al.
Stephan L Grage et al.
Squalamine is an aminosterol from dogfish shark which has drawn attention, besides its antimicrobial activity, as a drug candidate in the treatment of Parkinson's disease due to its ability to prevent binding of α-synuclein to lipid membra...
Understanding the Influence of Gd Deposition on the MPI and MRI Performance of Fe3O4 Nanoparticles for Multimodal Imaging Applications [0.03%]
Gadolinium沉积对四氧化三铁纳米颗粒磁粒子成像和磁共振成像性能的多模态成像应用影响研究
H T Kim Duong,Agus R Poerwoprajitno,Andre Bongers et al.
H T Kim Duong et al.
Fe3O4 core Gd shell nanoparticles are interesting candidates as multimodal MRI/MPI contrast agents/tracers that can potentially provide MPI signal from the magnetic iron component while still achieving positive MRI contrast from the Gd shel...
Targeting Mycobacterium tuberculosis Parallel G-Quadruplex Motifs with Aminoglycosides Neomycin and Streptomycin: Spectroscopic and Calorimetric Aspects [0.03%]
氨基糖苷类新霉素和链霉素针对结核分枝杆菌平行G-四链体基序：谱学和量热法研究方面的问题
Anupama Rai,Niki S Jha
Anupama Rai
Mycobacterium tuberculosis (Mtb) contains potential G-quadruplex (PGQ) motifs in the genes espK and cyp51, which are crucial for the bacteria's virulence within host cells. Aminoglycoside molecules are commonly used as antibiotics for ribos...
Elijah Flenner,Grzegorz Szamel
Elijah Flenner
Two nearly universal and anomalous properties of glasses, the peak in the specific heat and plateau of the thermal conductivity, occur around the same temperature. This coincidence suggests that the two phenomena are related. Both effects c...
Dielectric Properties of Water with a Low Quantity of NaCl inside Charged Nanoslits [0.03%]
含微量NaCl的带电纳米 slit 中水的介电性质
Raúl Fuentes-Azcatl
Raúl Fuentes-Azcatl
A 0.5 molal solution of NaCl in water confined within charged graphene nanoslits represents an intriguing system for molecular dynamics simulation, functioning as a model for a nanocapacitor. This charged configuration not only holds practi...
Insights into Dermal Permeation of Skin Oil Oxidation Products from Enhanced Sampling Molecular Dynamics Simulation [0.03%]
改进采样分子动力学模拟促进的皮肤氧化产物透皮吸收机制研究
Rinto Thomas,Praveen Ranganath Prabhakar,Douglas J Tobias et al.
Rinto Thomas et al.
The oxidation of human sebum, a lipid mixture covering our skin, generates a range of volatile and semivolatile carbonyl compounds that contribute largely to indoor air pollution in crowded environments. Kinetic models have been developed t...