The Dawn of Alchemical Free-Energy Methods in Biomolecular Simulations [0.03%]
仿生分子模拟中自由能计算的炼金术方法黎明时代
Daniele Macuglia,Giovanni Ciccotti,Benoît Roux
Daniele Macuglia
From the onset of fundamental statistical mechanical constructs formulated in the late 19th century, alchemical free-energy methods slowly emerged and transitioned to become operational tools of biomolecular simulation applicable to a wide ...
Catalytic Studies of VO(IV) Complexes in Alcohol Oligomerization and Ethylene/(Ethylene-1-octene) Polymerization: Structure-Activity and Mechanistic Insights [0.03%]
酒醇低聚化及乙烯/（乙烯-辛烯）聚合过程中四价钒配合物的催化研究：结构活性和机理探讨
Joanna Drzeżdżon,Marzena Białek,Iwona Anusiewicz et al.
Joanna Drzeżdżon et al.
Nowadays, new catalysts are being designed for polymerization of olefins and their derivatives containing functional groups, aiming to achieve higher reaction rates and improved selectivity by minimizing side reactions. Here, we present a v...
Positronium Atoms Solvated in Liquid Alcohols: A Multicomponent Quantum Mechanics/Molecular Mechanics Approach [0.03%]
液态醇中解离的正电子原子的多组分量子力学/分子力学研究
Leonardo Martins,Mateus Bergami,Jorge Charry et al.
Leonardo Martins et al.
Positronium (Ps) atoms are highly sensitive probes of condensed-phase structure and dynamics, yet their theoretical description in complex molecular environments remains challenging. We present an extension of our QM/MM protocol to investig...
Causal Relationship between Potential Shift and Molecular Structure in Concentrated Electrolytes [0.03%]
浓电解质中溶剂化结构变化的起源及其对输运性质的影响
Yumika Yokoyama,Kou Nakamura,Naoto Tanibata et al.
Yumika Yokoyama et al.
Understanding the origin of potential shifts in concentrated electrolytes is crucial for the design of stable and high-energy-density lithium-metal batteries. In our previous work, we identified a strong correlation between experimental ele...
Alíz Lelik,Lars Berglund,István Furó et al.
Alíz Lelik et al.
Water has profound effects in both cellulosic materials and the plant cell wall. In particular, water was recently shown to reside at the fibril-fibril interfaces inside cellulose fibril aggregates where it attains a structural role. We use...
Across (Conformational) Space and (Relaxation) Time: Using Coarse-Grain Simulations to Probe the Intra- and Interdomain Dynamics of the Tau Protein [0.03%]
跨越（构象）空间和（松弛）时间：使用粗粒化模拟来探究tau蛋白的结构域内及结构域间的动态行为
Jules Marien,Chantal Prévost,Sophie Sacquin-Mora
Jules Marien
The biological importance of intrinsically disordered proteins (IDPs) has been established for over two decades, yet these systems remain difficult to characterize, as they are better described by conformational ensembles instead of a singl...
A Practical Guide to Transition State Analysis in Biomolecular Simulations with TS-DAR [0.03%]
基于TS-DAR的生物分子模拟过渡态分析实用指南
Eshani C Goonetilleke,Bojun Liu,Yue Wu et al.
Eshani C Goonetilleke et al.
Conformational changes essential for protein function involve transitions through multiple short-lived, high-energy states within the complex free energy landscape. While existing methods, such as Markov State Models and non-Markovian appro...
Electrochemical Stability Windows of Imidazolium-Based Ionic Liquids for Aluminum Batteries: Computational Insights into Cation Functionalization and Fluoride-Containing Anions [0.03%]
基于咪唑
Megha,Abolfazl Alizadeh Sahraei,Faïçal Larachi
Megha
Understanding and tuning the electrochemical stability window (ECW) of ionic liquids (ILs) are essential for advancing energy storage technologies. In this study, density functional theory combined with the thermodynamic cycle method is emp...
Neuronal Stimulant Dipolar Molecule Solvation Fluctuation in a Nanostructured and Confined Environment of the Lipid Bilayer: A Dynamic Disordered Rate Process Disrupting the Cell Membrane [0.03%]
神经刺激剂偶极分子在脂质双层纳米结构受限环境中的溶剂化波动：破坏细胞膜的动态无序速率过程
Hashini R Eheliyagoda,Shermi M Katugampalage,H Peter Lu
Hashini R Eheliyagoda
A highly addictive central nervous system (CNS) stimulant, methylamphetamine (METH), has a small molecular size and a unique chemical structure. This specific chemical structure enables it to interact with both the hydrophobic and hydrophil...
Nonmonotonic Ionic Transport and Its Correlation with Structural and Dynamic Heterogeneities in NaTFSI and NaFSI-Based Aqueous Electrolytes: Salt-in-Water versus Water-in-Salt [0.03%]
基于NaTFSI和NaFSI的水性电解质中的非单调离子传输及其与结构和动力学异质性的相关性：盐在水中与水在盐中
Navneet Singh,Hemant K Kashyap
Navneet Singh
Sodium bis(trifluoromethanesulfonyl)imide (NaTFSI) and sodium bis(fluorosulfonyl)imide (NaFSI) salt-based water-in-salt electrolytes (WiSEs) hold significant advantages over their Li ion-based counterparts. Experimentally, the ionic conduct...