Interaction of Choline-Based Ionic Liquids with Model Lipid Membranes: Force-Field Parametrization and Membrane Partitioning [0.03%]
胆碱基离子液体与模型脂质膜的相互作用：.force-field 参数化和膜分配行为
Rakesh Gupta,Beena Rai,K Ganapathy Ayappa
Rakesh Gupta
In recent years, ionic liquid (IL)-based formulations have gained attention for their potential use in drug delivery and antibacterial and antiseptic applications. Molecular dynamics simulations can provide insights into complex interaction...
Yixiang Wang,Dachuang Shi,Baoling Huang et al.
Yixiang Wang et al.
In this work, we examine the effects of mechanical vibration on the ice growth rate through molecular dynamics simulations. It is found that the ice growth rate exhibits a nonmonotonic dependence on the vibration frequency. It reaches a min...
Self-Assembly of A2B Miktoarm Star Block Copolymer under Cylindrical and Spherical Confinements [0.03%]
A₂B型 miktoarm 星形嵌段共聚物的圆柱和球体受限自组装
Jagat Singh,Paresh Chokshi
Jagat Singh
Block copolymers (BCPs) are exciting materials owing to their ability to self-organize, resulting in ordered mesophases in bulk. A rich variety of interesting novel ordered phases can be obtained by subjecting the polymer to geometrical con...
Unraveling Ionic Conductivity Mechanisms in BeF2-NdF3 Molten Salts via First-Principles Molecular Dynamics [0.03%]
基于第一性原理分子动力学的BeF2-NdF3熔盐体系离子导电机理研究
Xuejiao Li,Yuanyuan Wang,Yuanyuan Jiang et al.
Xuejiao Li et al.
First-principles molecular dynamics simulations systematically elucidate the influence of atomic structure on ionic conductivity in BeF2-NdF3 (FBeNd) molten salt, a key constituent salt in electrochemical pyroprocessing for the molten salt ...
Physical Mechanisms of an Unconventional Green Fluorescent Protein Indicator for Chloride [0.03%]
一种用于氯离子检测的非常规绿色荧光蛋白指示剂的物理机制
Mfon V Sunday,Ke Ji,Derik A Adams et al.
Mfon V Sunday et al.
Fluorescent proteins bearing an intrinsic tripeptide chromophore exhibit diverse, tunable photophysical features that are exceptional for biosensing applications. However, atomic-level details of these sensing mechanisms are obscured experi...
Molecular-Scale Insights into the Interactions between Perfluoroalkyl Substances and Polyethylene [0.03%]
全氟烷基物质与聚乙烯界面相互作用的分子尺度见解
Dandara Freitas Thomaz,Eduardo Rocha de Almeida Lima,Nathalia Salles Vernin
Dandara Freitas Thomaz
Microplastics (MPs) and per- and polyfluoroalkyl substances (PFAS) are two classes of highly persistent contaminants that frequently co-occur in the environment, raising concern about potential synergistic effects. To better understand thei...
Will P Gates,Laurence P Aldridge,Richard A Mole et al.
Will P Gates et al.
By tracking temperature-induced changes in vibrational spectra, inelastic neutron scattering revealed how confined water governs the phase behavior of the sodium montmorillonite gels. Translational acoustic phonons hardened (shifted to high...
Epicatechin-Diarylboronate Aggregates with Inhibited Auto-oxidation and Stable Antioxidant Activity: Structural Modification and Binding Thermodynamics [0.03%]
具有抑制自动氧化和稳定抗氧化活性的儿茶素-二芳基硼酸酯聚集物：结构修饰与结合热力学
Wenqi Zhao,Meihuan Yao,Mengdi Zhang et al.
Wenqi Zhao et al.
Improving the stability of catechins against autoxidation and simultaneously exerting their biological activity to scavenge reactive oxygen species (ROS) are essential for achieving their efficient utilization in healthcare and drug therapy...
Brittany Prempin,Rajarshi Samajdar,Hemani Chhabra et al.
Brittany Prempin et al.
Peptoids are structural analogs of peptides in which side chains are appended to the backbone nitrogen rather than the α-carbon. The sequence-defined modularity of peptoids enables precise control over structure-function relationships, ena...
Binding Mode of Dimeric Kindlin-2 to F-Actin: An Integrated Computational and Experimental Study [0.03%]
二聚体Kindlin-2与F肌动蛋白结合模式的计算和实验联合研究
Xiuxiu Wang,Nan Yang,Jie Niu et al.
Xiuxiu Wang et al.
Kindlin-2 is a focal adhesion protein essential for integrin activation and linkage to the actin cytoskeleton, yet the structural basis of its direct interaction with F-actin remains poorly understood. As a member of the FERM-domain family,...