Force-Field Benchmark for Polydimethylsiloxane: Density, Heat Capacity, Isothermal Compressibility, Viscosity and Thermal Conductivity [0.03%]
聚二甲基硅氧烷力场基准：密度、比热容、等温压缩性、粘度和导热率
Zhirui Xiang,Chao Gao,Teng Long et al.
Zhirui Xiang et al.
Polysiloxanes are versatile polymeric materials with widespread applications in industries ranging from electronics to biomedical devices because of their unique thermal and viscoelastic properties. Accurate molecular simulations of polysil...
Abdul Majid,Sanjeev Garg
Abdul Majid
Abnormal amyloid beta (Aβ) aggregation in the form of plaques and its deposition across the human nerve cells are a major hallmark of Alzheimer's disease. Aβ aggregation dynamics and, more importantly, various drugs' effects, either to in...
In Silico Discovery of SARS-CoV-2 Main Protease Inhibitors Using Docking, Molecular Dynamics, and Fragment Molecular Orbital Calculations [0.03%]
基于分子对接、分子动力学和片段量子力学/分子机械方法的SARS-CoV-2主要蛋白酶抑制剂的虚拟筛选研究
Takeshi Ishikawa,Kenji Matsumoto,Toshiyuki Hamada et al.
Takeshi Ishikawa et al.
The 3C-like protease of severe acute respiratory syndrome coronavirus 2, known as the main protease (Mpro), is an attractive drug target for the treatment of coronavirus disease 2019. This study reports the discovery of novel Mpro inhibitor...
Molecular Dynamics Insights into Cyrene's Vapor-Liquid Equilibria and Transport Properties [0.03%]
甲酰三苯基膦的蒸汽-液体平衡及传输性质的分子动力学研究
Callum Donaldson,Carmelo Herdes
Callum Donaldson
Since its inception in 2014, Cyrene has emerged as a promising biobased solvent derived from renewable cellulose waste, offering a sustainable alternative to conventional toxic solvents. However, experimental data on its thermodynamic and t...
Investigating Solvent Effects on the Stability of the Diethylnitroxyl Radical via Electron Paramagnetic Resonance [0.03%]
利用电子顺磁共振研究溶剂对二乙基亚硝基自由基稳定性的影响
Xinyu Wang,Yongtao Wang,Jia Yao et al.
Xinyu Wang et al.
Operando electron paramagnetic resonance is used to monitor the light-initiated generation of the diethylnitroxyl radical from diethylhydroxylamine (DEHA) and its decay kinetics, thereby unveiling solvent effects on both the electronic stru...
Evaluation of Mesoporous Silica Nanoparticles as Carriers of Triarylmethyl Radical Spin Probes for EPR Oximetry [0.03%]
介孔二氧化硅纳米颗粒作为EPR氧测量三芳基甲基自由基自旋探针载体的评价研究
Misa A Shaw,Martin Poncelet,Derrick A Banerjee et al.
Misa A Shaw et al.
In vivo measurement and mapping of oxygen levels within the tissues are crucial in understanding the physiopathological processes of numerous diseases, such as cancer, diabetes, or peripheral vascular diseases. Electron paramagnetic resonan...
Single-Site Local-Density Potentials for the Mesoscopic Representation of Water Based on the SAFT-VR Mie Equation of State [0.03%]
基于SAFT-VR Mie状态方程的水介观表示的单位点局部密度势能
James P D O&#x;Connor,Ian P Stott,Andrew J Masters et al.
James P D O&#x;Connor et al.
In this article, we present three mesoscopic models for water. All three models make use of local density-dependent interaction potentials, as employed within the Pagonabarraga-Frenkel framework [Pagonabarraga, I.; Frenkel, D. J. Chem. Phys...
Self-Assembled Oligomers Facilitate Amino Acid-Driven CO2 Capture at the Air-Aqueous Interface [0.03%]
自组装小分子簇促进氨基酸驱动的空气中二氧化碳捕获
Nitesh Kumar,Vyacheslav S Bryantsev
Nitesh Kumar
Direct air capture of CO2 using amino acid absorbents, such as glycine or sarcosine, is constrained by the relatively slow mass transfer of CO2 through the air-aqueous interface. Our recent study showed a marked improvement in CO2 capture b...
An Implicit Solvation Model for Binding Free Energy Estimation in Nonaqueous Solution [0.03%]
非水溶液中结合自由能估算的隐式溶剂模型
David Elsing,Wolfgang Wenzel,Mariana Kozlowska
David Elsing
Implicit solvation models permit the approximate description of solute-solvent interactions, where water is the most often considered solvent due to its relevance in biological systems. The use of other solvents is less common but is releva...
Accessing Different Protein Conformer Ensembles with Tunable Capillary Vibrating Sharp-Edge Spray Ionization [0.03%]
采用可调毛细管振动锐边喷雾离子化访问不同的蛋白质构象集合体
Daud Sharif,Vikum K Dewasurendra,Mst Nigar Sultana et al.
Daud Sharif et al.
Capillary vibrating sharp-edge spray ionization (cVSSI) has been used to control the droplet charging of nebulized microdroplets and monitor effects on protein ion conformation makeup as determined by mass spectrometry (MS). Here it is obse...