Weak Water-Polymer Interactions Govern Water Recrystallization in Nonwater-Soluble Polymers with High Glass Transition Temperature [0.03%]
弱的水-聚合物相互作用决定非溶水性高玻璃化温度聚合物中水的重结晶过程
Makoto Gemmei-Ide,Risa Tomita,Kazuya Kuroda et al.
Makoto Gemmei-Ide et al.
The recrystallization behavior of water molecules sorbed into polystyrene (PS) and four PS analogs was systematically investigated using variable-temperature mid-infrared (VT-mid-IR) spectroscopy and molecular dynamics (MD) simulations. In ...
Nucleation Landscape of Biomolecular Condensates in the Grand Canonical Ensemble via Monte Carlo Simulations [0.03%]
蒙特卡罗模拟 grand canonical ensemble 中生物分子凝聚体的成核景观
Aliasghar Sepehri,Gül H Zerze
Aliasghar Sepehri
We present a Monte Carlo framework for simulating the nucleation of biomolecular condensates in the grand canonical ensemble, which overcomes the limitations of fixed particle number and allows direct control of the dilute-phase concentrati...
Coarse-Grained Simulations of the Nanoplastic Interaction with Soil Organic Matter [0.03%]
纳米塑料与土壤有机质相互作用的粗粒化模拟
Lorenz F Dettmann,Oliver Kühn,Ashour A Ahmed
Lorenz F Dettmann
Nanoplastics (NPs) in terrestrial ecosystems represent an emerging ecological threat, yet their molecular-level interactions with soil organic matter (SOM) remain difficult to probe experimentally. Molecular simulations can bridge this gap ...
Secondary Finite-Size Effects and Multibarrier Free Energy Landscapes in Molecular Simulations of Hindered Ion Transport [0.03%]
受限离子传输分子模拟中的二级有限尺寸效应和多屏障自由能景观
Omar Khalifa,Brian A Shoemaker,Amir Haji-Akbari
Omar Khalifa
Ion transport through nanoscale channels and pores is pivotal to numerous natural processes and industrial applications. Experimental investigation of the kinetics and mechanisms of such processes is, however, hampered by the limited spatio...
Energy Landscape and Kinetic Analysis of Molecular Dynamics Simulations for Intrinsically Disordered Proteins [0.03%]
固有无序蛋白质分子动力学模拟的能景和动力学分析
Moritz Schäffler,David J Wales,Birgit Strodel
Moritz Schäffler
Understanding the conformational dynamics of biomolecules requires methods that go beyond structural sampling and provide a quantitative description of thermodynamics and kinetics. For intrinsically disordered proteins (IDPs), energy landsc...
Computational Insights into the Destabilization of Baicalein on the Tau Protofibrils Associated with Alzheimer' s Disease and Chronic Traumatic Encephalopathy [0.03%]
基于阿尔茨海默病和慢性创伤性脑病相关的Tau原纤维的Baicalin计算研究见解
Jiaxing Tang,Dushuo Feng,Lulu Guan et al.
Jiaxing Tang et al.
Tauopathies are a subgroup of neurodegenerative diseases pathologically typified as tau protein aggregate deposits in the brain, including Alzheimer's disease (AD) and chronic traumatic encephalopathy (CTE). AD is the most common cause of d...
Thermophysical Properties and Dynamics of Solvation Structures Formed in Fluorinated Lithium-Ion Electrolytes with Additives [0.03%]
含添加剂的氟化锂离子电解液中溶剂化结构的热物性及动力学性质
Ritesh G Nayak,Bhabani S Mallik
Ritesh G Nayak
Using the classical molecular dynamics simulation method, we explored the structure and dynamics of electrolytes for Li-ion batteries (LIB) with the effects of additives at different temperatures. We used fluoroethylene carbonate (FEC) as a...
Structural and Thermodynamic Insights for Enhanced SNP Detection Using N-Benzimidazole Oligonucleotides [0.03%]
N-苯并咪唑寡核苷酸增强SNP检测的结构和热力学见解
Victor M Golyshev,Faina V Morozova,Anton A Berdugin et al.
Victor M Golyshev et al.
Oligodeoxyribonucleotides bearing N-benzoazole modifications in the phosphate group (PABAO) represent a recently developed class of nucleic acid derivatives with potential in various applications, in particular for SNP detection. This study...
Kinetics of Directrons in Liquid Crystals with Horizontal Fringe Electric Fields [0.03%]
水平条状电场向列相液晶中直接子的运动学规律研究
Li-Ting Zhu,Ke-Hui Wu,Chang-Qi Chen et al.
Li-Ting Zhu et al.
Three-dimensional director bullets, or directrons, emerging in liquid crystals under electric fields, are fascinating entities within the realm of out-of-equilibrium nematics, attracting significant attention due to their distinctive behavi...
Phenylalanine Modification in Plasma-Driven Biocatalysis Revealed by Solvent Accessibility and Reactive Dynamics in Combination with Protein Mass Spectrometry [0.03%]
结合蛋白质质谱的溶剂可及性和反应动力学揭示等离子体生物催化引起的苯丙氨酸修饰
Hanna-Friederike Poggemann,Sabrina Klopsch,Simon Homann et al.
Hanna-Friederike Poggemann et al.
Biocatalysis is an emerging field that provides an environmentally friendly alternative to conventional catalysis but still faces some challenges. One of the major difficulties for biocatalysts that require reactive species like H2O2 as cos...