Segregation of Factors Leading to Temperature-Dependent Ion Transport in Mixed Cationic Systems in Cation Exchange Membranes [0.03%]
混合阳离子体系中离子交换膜的温度依赖性输运机制研究
Agnes Maria Mani,Sanhita Chaudhury
Agnes Maria Mani
This study delves into the interplay of temperature, composition, tortuosity, and electrostatic interactions on ion diffusion within cation exchange membranes. It explores the temperature dependence (16-60 °C) of the self-diffusion coeffic...
Melting Temperature Hidden Behind Liquid-Liquid Phase Transition in Glycerol [0.03%]
甘油中液-液相变背后的熔点隐藏机制
Szymon Starzonek,Jakub Kalabiński,Aleksandra Drozd-Rzoska et al.
Szymon Starzonek et al.
Liquid-liquid phase transitions play a pivotal role in various scientific disciplines and technological applications, ranging from biology to materials science and geophysics. Understanding the behavior of materials undergoing these transit...
Free Energy, Rates, and Mechanism of Transmembrane Dimerization in Lipid Bilayers from Dynamically Unbiased Molecular Dynamics Simulations [0.03%]
自由能、速率及脂质双层中跨膜二聚化的机制：来自动态非偏分子动力学模拟的结果
Emil Jackel,Gianmarco Lazzeri,Roberto Covino
Emil Jackel
The assembly of proteins in membranes plays a key role in many crucial cellular pathways. Despite their importance, characterizing transmembrane assembly remains challenging for experiments and simulations. Equilibrium molecular dynamics si...
Flexible Tail of Antimicrobial Peptide PGLa Facilitates Water Pore Formation in Membranes [0.03%]
抗菌肽PGLa的柔性尾部有助于其在膜中形成水孔
Chunsuo Tian,Xuyang Liu,Yuelei Hao et al.
Chunsuo Tian et al.
PGLa, an antimicrobial peptide (AMP), primarily exerts its antibacterial effects by disrupting bacterial cell membrane integrity. Previous theoretical studies mainly focused on the binding mechanism of PGLa with membranes, while the mechani...
Mechanical Modulation of S0-S1 and S0-T1 Energy Gaps of 11- cis and All- trans Retinal Schiff Bases [0.03%]
顺式及全反式视黄醛施夫碱S0-S1和S0-T1能隙的调控研究
Alejandro Jodra,Luis Manuel Frutos
Alejandro Jodra
The retinal Schiff base is a chromophore of significant biological relevance, as it is responsible for capturing sunlight in rhodopsins, which are photoactive proteins found in various living organisms. Additionally, this chromophore is sub...
QM Investigation of Rare Earth Ion Interactions with First Hydration Shell Waters and Protein-Based Coordination Models [0.03%]
基于配体水分子和蛋白质结合位点的稀土离子相互作用机制的理论研究
Elizabeth E Wait,Christopher R Riley,Monica M Manginell et al.
Elizabeth E Wait et al.
Conventional methods for extracting rare earth metals (REMs) from mined mineral ores are inefficient, expensive, and environmentally damaging. Recent discovery of lanmodulin (LanM), a protein that coordinates REMs with high-affinity and sel...
15N SABRE-SHEATH and NMR/DFT Characterization of Amino-Metronidazole, a Metabolic Product of the Antibiotic and Prospective Hypoxia Contrast Agent Metronidazole [0.03%]
氨基甲硝唑的15N SABRE-SHEATH和NMR/DFT表征：抗生素及潜在缺氧对比剂甲硝唑的代谢产物
Ishani M Senanayake,Md Shahabuddin Alam,Mohammad S H Kabir et al.
Ishani M Senanayake et al.
The antibiotic metronidazole (MNZ) has gained interest as a potential MRI contrast agent for imaging hypoxia. 15N-labeled MNZ can be efficiently hyperpolarized via SABRE-SHEATH (Signal Amplification By Reversible Exchange in SHield Enables ...
Excited-State Proton Transfer Dynamics of Cyanonaphthol in Protic Ionic Liquids: Concerted Effects of Basicity of Anions and Alkyl Carbons in Cations [0.03%]
离子液体中氰基萘酚激发态质子转移机理：阴离子碱性及阳离子烷基碳原子的协同效应
Kaori Fujii,Atsuro Matsumoto,Yoshifumi Kimura
Kaori Fujii
Excited-state proton transfer (ESPT) reactions of 5-cyano-2-naphthol (5CN2) and 5,8-dicyano-2-naphthol (DCN2) were investigated in protic ionic liquids (PILs) composed of quaternary ammonium (NnnnH+) (n = 2, 4, or 8) and hexanoate (C5H11COO...
Physics-Based Machine Learning to Predict Hydration Free Energies for Small Molecules with a Minimal Number of Descriptors: Interpretable and Accurate [0.03%]
基于物理的机器学习预测小分子 hydration free energy 的最小描述符模型：可解释和准确
Ajeet Kumar Yadav,Marvin V Prakash,Pradipta Bandyopadhyay
Ajeet Kumar Yadav
Hydration free energy (HFE) of molecules is a fundamental property having importance throughout chemistry and biology. Calculation of the HFE can be challenging and expensive with classical molecular dynamics simulation-based approaches. Ma...
Disassembly of Virus-Like Particles and the Stabilizing Role of the Nucleic Acid Cargo [0.03%]
病毒样颗粒的解组装及其核酸负载的稳定作用
Amelia W Paine,Michael F Hagan,Vinothan N Manoharan
Amelia W Paine
In many simple viruses and virus-like particles, the protein capsid self-assembles around a nucleic-acid genome. Although the assembly process has been studied in detail, relatively little is known about how the capsid disassembles, a poten...