Anion-Facilitated Hydrogen-Deuterium Exchange as a Tool to Probe Weak Anion-Protein Interactions Responsible for Hofmeister Effects [0.03%]
阴离子促进的氢氘交换作为探究导致HOFGMEISTER效应的弱阴离子-蛋白质相互作用的工具
Thien H Tran,Meghan Ricciardi,Lilly I Grunski et al.
Thien H Tran et al.
Impeded by the complexity of proteinaceous structure and the very weak nature of the noncovalent interactions involved, the detailed mechanisms by which anions induce salting-in Hofmeister effects in proteins and peptides remain unclear. He...
Effects of Nanoplastics on Lipid Membranes and Vice Versa: Insights from All-Atom Molecular Dynamics Simulations [0.03%]
纳米塑料对脂质膜的影响以及反之：全原子分子动力学模拟的见解
Anderson D S Duraes,Elaine L Jiao,Wenlin Zhang
Anderson D S Duraes
We compute the potential of mean force (PMF) between semicrystalline polyethylene (PE) nanoplastics (NPLs) and model POPC and DPPC bilayers, which approximate in vivo membranes, using atomistic simulations. Our work shows that atomistic res...
Analysis of the Ice/Quartz Interface under Compression and Shearing Using Molecular Dynamics Simulations [0.03%]
分子动力学模拟下压缩和剪切条件下冰/石英界面分析
Yifeng Huang,Lianjun Yang,Enlong Liu
Yifeng Huang
Molecular dynamics simulations were performed to investigate the properties of the ice/quartz interface. The premelting liquid at the interface, which behaves as a nanofluid, plays an important role in both the compression and shearing proc...
Judith C E Etaka,Yan Lu,Wei Kang et al.
Judith C E Etaka et al.
Toxic oligomeric species are suspected in the etiology of Alzheimer's disease. The full-length Aβ42 can be studied by the fragment Aβ25-35 as it retains neurotoxicity. According to experimental studies, amidation of the Aβ25-35 carboxyl ...
Determination of Structural Factors Contributing to Protection of Zinc Fingers in Estrogen Receptor α through Molecular Dynamic Simulations [0.03%]
通过分子动力学模拟确定结构因素以保护雌激素受体α中的锌指结构
Patricia B Lutz,Wesley R Coombs,Craig A Bayse
Patricia B Lutz
The ERα transcription factor that induces tumor growth is a potential target for breast cancer treatment. Each monomer of the ERα DNA-binding domain (ERαDBD) homodimer has two conserved (Cys)4-type zinc fingers, ZF1 (N-terminal) and ZF2 ...
Investigating the Therapeutic Ability of Novel Antimicrobial Peptide Dendropsophin 1 and Its Analogues through Membrane Disruption and Monomeric Pore Formation [0.03%]
通过膜破坏和单体孔形成研究新型抗菌肽Dendropsophin 1及其类似物的治疗能力
Fahmida Rahman,Sujit Halder,Shamo Rahman et al.
Fahmida Rahman et al.
Antimicrobial peptides (AMPs) are an alternative source of antibiotics that fight worldwide antibiotic-resistant catastrophes. Dendropsophin 1 (Dc1) is a recently invented novel AMP with 17 amino acid residues obtained from the screen secre...
Thiocyanate Ion (SCN-) Offers a Major Impact in Rapid Protein Amyloidosis: A Salient Role Played by Protein Solvation [0.03%]
硫氰酸根离子（SCN-）对快速蛋白质淀粉样变性具有重大影响：蛋白质溶剂化所起的显著作用
Ria Saha,Indrani Bhattacharya,Sumana Pyne et al.
Ria Saha et al.
Thiocyanate (SCN-) is known to be a naive ion abundant in biological fluids, blood, and urine. It is also used as a biomarker, as it can penetrate to the brain by crossing the blood brain barrier (BBB) and also gets into the cerebrospinal f...
Computational Analysis of the Fully Activated Orexin Receptor 2 across Various Thermodynamic Ensembles with Surface Tension Monitoring and Markov State Modeling [0.03%]
带有界面张力监测和马尔可夫状态模型的多种热力学体系的全活化下 orexin 体 2 的计算分析
Rafael Dolezal
Rafael Dolezal
In this study, we investigated the stability of the fully activated conformation of the orexin receptor 2 (OX2R) embedded in a pure POPC bilayer using MD simulations. Various thermodynamic ensembles (i.e., NPT, NVT, NVE, NPAT, μVT, and NP...
Ion and Solvent Modulation of Ferrocene and Decamethylferrocene Oxidation Potentials in Organic Electrolytes as Predicted by Molecular Dynamics Simulations [0.03%]
离子和溶剂对有机电解质中费rors和十甲基费rocene氧化电位的影响-分子动力学模拟预测
John H Hymel,Suehyun Park,Jesse G McDaniel
John H Hymel
Ferrocene is commonly used as an internal redox couple in electrochemical measurements. Therefore, understanding how the absolute oxidation potential of ferrocene is modulated by different solvents and ion concentrations is important for th...
Predictive Thermodynamics for Isochoric (Constant-Volume) Cryopreservation Systems [0.03%]
等体积冷冻保存系统的预测热力学
Julia H Grenke,Janet A W Elliott
Julia H Grenke
Cryopreservation is the preservation and storage of biomaterials using low temperatures. There are several approaches to cryopreservation, and these often include the use of cryoprotectants, which are solutes used to lower the freezing poin...