Confinement Effects in Cooperative Self-Assembly of Patchy Particles and Spherical Colloids [0.03%]
带补丁粒子和球形胶体合作自组装的受限效应
Dariusz Tarasewicz
Dariusz Tarasewicz
A comprehensive computational investigation of the self-assembly behavior of two-component mixtures composed of patchy nanoparticles (PNPs) and isotropic nanoparticles (INPs) was conducted. Both bulk systems (in two and three dimensions) an...
Self-Catalytic Mechanism of Prebiotic Reactions: From Formamide to Pyrimidines [0.03%]
从甲酰胺到嘧啶的前生命反应的自身催化机制
Venelin Enchev,Sofia Slavova
Venelin Enchev
The search for prebiotic chemical pathways to biologically relevant molecules and their precursors has been a longstanding puzzle. On the basis of our previous experimental study, a general scheme for prebiotic reaction routes from formamid...
Machine Learning-Accelerated Molecular Dynamics Simulations of PuF3 in LiF-NaF-KF: Unraveling Coordination Chemistry and Ionic Transport Mechanisms [0.03%]
基于机器学习加速的PuF3在LiF-NaF-KF中的分子动力学模拟：揭示配位化学和离子输运机制
Hui-Ping Pan,Guang-Ying Li,Lei Zhang et al.
Hui-Ping Pan et al.
A thorough understanding of the microstructural evolution and thermophysical properties of Pu-containing molten salts is crucial for optimizing the performance of molten-salt reactor (MSR) fuel salts and spent-fuel reprocessing. This study ...
Quantifying the High-Affinity Partitioning of Curcumin in POPC Membranes: Distinguishing Surface Adsorption from Micellar Sequestration by Pluronic F-127 [0.03%]
量化姜黄素在POPC膜中的高亲和力分区：通过Pluronic F-127区分表面吸附与胶束包封
Nadine Kafrouny,Iman Qiblawi,Riham El Kurdi et al.
Nadine Kafrouny et al.
Understanding the molecular partitioning of hydrophobic drugs into fluid lipid bilayers is critical for designing effective delivery systems; however, conventional thermodynamics often struggles to resolve interactions within highly fluid m...
The Correlated States Theory of Hydrophobic Effect: The Physicochemical Analogue [0.03%]
疏水作用的关联态理论：物理化学类比
Maxim P Evstigneev,Abebe G Belay
Maxim P Evstigneev
It was found that within the framework of the correlated states theory of the hydrophobic effect (CST-theory), the hydrophobic hydration (HH) may be interpreted in terms of a Langmuir adsorption of water molecules on the surface of a nonpol...
Molecular Basis of Synergistic Tau Amyloid Core Inhibition by K311/K353 Acetylation via Microsecond MD Simulations [0.03%]
微秒分子动力学模拟指导的K311/K353乙酰化协同抑制Tau淀粉样核心形成的分子机制
Jiaxuan Wu,Xinyu He,Minghua Fu et al.
Jiaxuan Wu et al.
Neurofibrillary tangles, composed of aggregated Tau proteins, are a pathological hallmark of Alzheimer's disease (AD). Within these tangles, the amyloid core is primarily formed by the microtubule-binding (MTB) repeats. Although site-specif...
From Hydrogen Bonding to Hydrophobic Control: The Shifting Solvation Mechanism of Ibuprofen in Deep Eutectic Solvents [0.03%]
从氢键到疏水控制：_deep Eutectic溶剂中布洛芬的溶解机制转变
Vinicius Piccoli,Agílio Pádua,Leandro Martínez
Vinicius Piccoli
This study investigates the solvation of ibuprofen in deep eutectic solvents (DESs) composed of the hydrogen bond acceptor (HBA) betaine (BET) and hydrogen bond donors (HBDs) ethylene glycol (EG), propylene glycol (PG), or 1,2-butanediol (B...
The Impact of Second-Shell Residues on Substrate Binding at the Active Site of Thymidylate Synthase from Mycobacterium tuberculosis [0.03%]
第二壳残基对结核分支杆菌胸苷酸合成酶活性位点底物结合的影响
Pallav Sengupta,Priyadarshi Satpati
Pallav Sengupta
Employing classical alchemical free-energy simulations, we quantitatively evaluated how mutations in second-shell residues (Y44, Q106, Y108, and T181) affect the energetics of substrate (dUMP) binding to the active site of MtbThyX, an impor...
Mesoscopic Calculation of Single Mismatches in RNA/DNA Hybrids: Strong Hydrogen Bonds of dTrG Affect CRISPR Off-Target Binding [0.03%]
RNA/DNA杂交体中单个错配的介观计算：dTrG的强氢键影响CRISPR脱靶结合
Maria Izabel Muniz,Erik de Oliveira Martins,Thomas Carzaniga et al.
Maria Izabel Muniz et al.
In nature, complementary DNA-RNA hybrids occur in several biological contexts, mainly related to transcription, replication, and gene regulation. Despite their importance, mismatches in DNA-RNA hybrids are not as well characterized as in th...
Thermodynamics, Free-Energy Landscapes, and Thermal Transport of Confined Poly(Ethylene Glycol) in CaBTC Metal-Organic Framework [0.03%]
限域聚乙二醇在CaBTC金属有机骨架中的热力学、自由能景观及热输运现象研究
Nova Pratiwi Indriyani,Nirwan Susianto,Muhamad Abdulkadir Martoprawiro et al.
Nova Pratiwi Indriyani et al.
Nanoscale confinement strongly influences polymer thermodynamics and transport, yet its molecular origins remain unclear. Here, molecular dynamics simulations employing the ReaxFF reactive force field are used to study poly(ethylene glycol)...