Hamad Ashraf,Payam Kalhor,Jin-Cheng Liu et al.
Hamad Ashraf et al.
Perceiving a suitably tuned aqueous solution to unravel water's liquid-liquid critical point (LLCP) has become challenging. In this work, we investigated the structures of light and heavy water in the presence of MgCl2 using excess infrared...
Intermolecular Forces in Bioactive Resveratrol Complexes with Alcohols: A Study of Stability and Electronic Structure [0.03%]
白藜芦醇与醇的相互作用力：稳定性和电子结构研究
Natarajan Elangovan,Natarajan Arumugam,Madhappan Santhamoorthy et al.
Natarajan Elangovan et al.
Noncovalent interactions, particularly hydrogen bonding, play a pivotal role in determining the structural stability and functional properties of molecules, including bioactive compounds like resveratrol. This study focuses on the hydrogen-...
Initial Conditions for Excited-State Dynamics in Solvated Systems: A Case Study [0.03%]
溶剂化系统激发态动力学的初始条件：一个案例研究
Ethan R Curtis,Chey M Jones,Todd J Martínez
Ethan R Curtis
Simulating excited-state dynamics or computing spectra for molecules in condensed phases requires sampling the ground state to generate initial conditions. Initial conditions (or snapshots for spectra) are typically produced by QM/MM Boltzm...
Exploring the Interaction of RBD with Human β Defensin Type 2 Point Mutants: Insights from Molecular Dynamics Simulations [0.03%]
基于分子动力学模拟的刺突蛋白RBD与人β-防御素2点突变体相互作用研究
Ishrat Jahan,Liqun Zhang
Ishrat Jahan
The global health crisis triggered by the SARS-CoV-2 virus has highlighted the urgent need for effective treatments. As existing drugs are not specifically targeted at this virus, there is a growing interest in exploring natural antimicrobi...
All-Atom Molecular Dynamics Simulations of Grafted Poly(N, N-dimethylaminoethyl methacrylate) Brushes [0.03%]
接枝聚[N,N-二甲氨基乙基甲基丙烯酸酯]的全原子分子动力学模拟研究
Simon Tippner,David Hernández-Castillo,Felix H Schacher et al.
Simon Tippner et al.
Modeling polymer brushes is essential for understanding their complex behavior at surfaces and interfaces, enabling the design of materials with tunable properties. We present a computational protocol to model polymer brushes composed of gr...
Nuclear Magnetic Resonance and Computational Studies of Sodium Ions in an Ionic Liquid/Water Mixture [0.03%]
离子液体/水混合物中钠离子的核磁共振和计算研究
Katarzyna Dziubinska-Kühn,Renaud B Jolivet,Christopher A Rumble
Katarzyna Dziubinska-Kühn
We report a computational protocol for simulating electric field gradient dynamics around Na+ cations in mixtures of 1-ethyl-3-methylimidazolium tetrafluoroborate ([Im21][BF4]) and water validated by comparison to measurements of nuclear ma...
MSCMamba: Prediction of Antimicrobial Peptide Activity Values by Fusing Multiscale Convolution with Mamba Module [0.03%]
MSCMamba：通过融合多尺度卷积与Mamba模块预测抗菌肽活性值
Mingyue He,Yongquan Jiang,Yan Yang et al.
Mingyue He et al.
Antimicrobial peptides (AMPs) have important developmental prospects as potential candidates for novel antibiotics. Although many studies have been devoted to the identification of AMPs and the qualitative prediction of their functional act...
Crystal Nucleation in Ibuprofen Glass: Possible Relevance between the Characteristic Length of the Cooperatively Rearranging Region and the Size of Crystal Nuclei [0.03%]
布洛芬玻璃中的晶体成核：协同重排区域特征长度与成核尺寸之间的可能相关性
Kohsaku Kawakami,Kaoru Ohyama
Kohsaku Kawakami
Crystallization behavior of ibuprofen glass was investigated with focus on the nucleation process and its possible relevance to the cooperatively rearranging region (CRR). The nucleation temperature range of ibuprofen glass was determined b...
Wenchao Ma,Na Du,Wanguo Hou
Wenchao Ma
There is sufficient evidence to prove that microemulsions can be formed by two immiscible liquids (generally called oil and water components) in the presence of an amphi-solvent rather than traditional surfactants, but how to explain such s...
Analytic Correlation for the Thermodynamic Properties of Water at Low Temperatures (200-300 K) and High Pressures (0.1-400 MPa) [0.03%]
低温(200-300K)高压(0.1-400MPa)条件下水的热物性解析关联式
Julia H Grenke,Janet A W Elliott
Julia H Grenke
Water is vital to all facets of life and is anomalously behaving in its condensed states, making it continually a substance of interest to researchers. Therefore, attempting to capture its properties via correlations and equations of state ...