Unbinding Dynamics of Large HIV Non-Nucleoside Reverse Transcriptase Inhibitors Revealed by Atomistic Milestoning Simulations [0.03%]
基于原子分子间里程牌法模拟的HIV非核苷类逆转录酶抑制剂解离动力学研究
Ying Liu,Ru Wang,Hao Wang et al.
Ying Liu et al.
Non-nucleoside reverse transcriptase inhibitors (NNRTIs) are a key component of anti-HIV therapy. Large and flexible NNRTIs, such as JLJ636, offer potential advantages in retaining efficacy against drug-resistant mutations in HIV reverse tr...
Multiscale Simulation of Phosphofructokinase-1 Assemblies: Capturing the Interplay between Specific and Transient Interactions [0.03%]
多功能焦磷酸-fructose-1激酶复合物模拟：捕捉特异和瞬时相互作用之间的相互关系
Mehrnoosh Khodam Hazrati,Tom Miclot,Stepan Timr
Mehrnoosh Khodam Hazrati
Human phosphofructokinase-1 (PFK1) forms filaments and organizes into large-scale assemblies that are thought to play a key role in the spatial organization of glycolysis. However, the molecular interactions driving this assembly and the is...
Deep Eutectic Solvents as Catalysts for Hydrogen Sulfide Splitting via the Iodine Thermochemical Cycle: A Theoretical Study of a Potential Route to Hydrogen Production [0.03%]
基于碘热化学循环的硫化氢分解制氢反应中低共熔溶剂催化剂作用机制的研究
Carolina Arias-Gallego,S Mani Sarathy,Khalid Hazazi et al.
Carolina Arias-Gallego et al.
Hydrogen sulfide (H2S) splitting via the H2S─I2 thermochemical cycle is a promising and potentially scalable approach to simultaneously treat H2S and produce H2. Yet, the kinetic hindrance of the H2S─I2 thermochemical cycle in the aqueous...
The Butterfly Structure of Leucomethylene Blue Results in Weak Binding to Single- or Double-Stranded DNA [0.03%]
莱氏甲烯蓝的蝴蝶结构使其与单链或双链dna结合能力减弱
Robert H Batchelor,Yunus A Kaiyum,Emily Hoi Pui Chao et al.
Robert H Batchelor et al.
The DNA binding properties of methylene blue (MB) have been well characterized, but analysis of the DNA binding behavior of the reduced form, leucomethylene blue (LMB), has been minimal. We demonstrate here, via modeling and X-ray crystallo...
Phosphatidylserine Promotes Tighter Membrane Binding of Clusterin Signal Peptide over Phosphatidylglycerol, While Phosphatidylethanolamine Allows Its Deeper Penetration [0.03%]
磷脂酰丝氨酸能促进簇素信号肽比磷脂酰甘油更紧密地结合到细胞膜上，而磷脂酰乙醇胺则允许其更深地穿透细胞膜
Sasmita Pradhan,Tanusree Sengupta,Hirak Chakraborty
Sasmita Pradhan
The lipid specificity for proteins and peptide binding is extremely important for the biological functions of receptors and other membrane-binding proteins, and antimicrobial peptides. The signal peptide of a secretory protein guides the tr...
Nanoplastics and the Role of the Corona in the Biological Responses of Daphnia magna [0.03%]
纳米塑料及其冠层在大型蚤生物响应中的作用
Ana C Quevedo,Owen Armstrong,Korin E Wheeler et al.
Ana C Quevedo et al.
In the aquatic environment, organisms predominantly interact with nanoplastics coated with environmental biomolecules rather than with bare plastics. This study investigates the biological response of Daphnia magna neonates to bare and biom...
Positron Age-Momentum Correlation Studies of Free Volumes in Polyethylenimine-Modified Mesoporous Cellular Foam [0.03%]
聚乙二胺改性介孔蜂窝状泡沫材料中自由体积的正电子年龄动量相关研究
Yan Li,Jing Yang,Runsheng Yu et al.
Yan Li et al.
By varying the mass ratio of the amphiphilic triblock copolymer (P123) to 1,3,5-trimethylbenzene (TMB), alongside the content and molecular weight of polyethylenimine (PEI) and the incorporation of catalyst ammonium fluoride (NH4F), four di...
Investigating the Structural Basis of Diacetyl Recognition by the G-Protein-Coupled Receptor ODR-10 in Caenorhabditis elegans [0.03%]
利用秀丽隐杆线虫中的G蛋白偶联受体 ODR-10研究二乙酰的结构基础
Lorenzo Di Rienzo,Edoardo Milanetti,Viola Folli et al.
Lorenzo Di Rienzo et al.
G-protein-coupled receptors (GPCRs) are among the most versatile molecular sensors in biology, capable of sensing and responding to a wide range of molecules and serving as key targets in drug discovery. In Caenorhabditis elegans, the GPCR ...
Advances in Probing Amyloid Heterogeneity Using Vibrational Spectroscopy and Imaging [0.03%]
用于探测淀粉样蛋白异质性的振动光谱及成像技术研究进展
Cade K Rohler,Kayla A Hess,Lauren E Buchanan
Cade K Rohler
The misfolding and aggregation of proteins into amyloid fibrils are associated with numerous human diseases; however, our understanding of the mechanisms by which amyloid proteins exert their toxicity remains limited. This gap in knowledge ...
Dmitry Zakiryanov,Nikolay Tkachev
Dmitry Zakiryanov
This study theoretically evaluates the thermophysical properties of high-entropy molten salt mixtures composed of lithium, sodium, and potassium fluorides and chlorides, exhibiting enhanced thermodynamic stability as a result of the high co...