Synthesis of Aniline Unit-Based Optically Active Magnetic Conjugated Polymers [0.03%]
基于光学活性的磁性共轭聚合物的合成研究
Ryo Miyashita,Yutaka Shike,Takashi Tomita et al.
Ryo Miyashita et al.
In this study, we report the synthesis of polyaniline derivatives (para-, meta-, chiral meta-linked polyanilines, and a thiophene-aniline copolymer) using the Buchwald-Hartwig reaction. The electrical conductivity analysis results of sulfur...
Coupled Heterogeneity to Dimeric Site-Specific Binding by the POU-Family Transcription Factor OCT2 [0.03%]
POU家族转录因子OCT2对二聚体特异性位点结合的偶联异质性研究
J Ross Terrell,Gregory M K Poon
J Ross Terrell
POU-family transcription factors regulate metazoan gene expression via a bipartite DNA-binding domain consisting of two covalently linked helix-turn-helix subdomains, POUS and POUH. POU factors bind as dimers to DNA half-sites to form compl...
Coupled Nuclear and Electron Dynamics in Chlorophyll Unraveled by XMS-CASPT2 X-ray Absorption Spectra [0.03%]
通过XMS-CASPT2 X射线吸收光谱解开叶绿素中耦合的核和电子动力学
Lena Bäuml,Regina de Vivie-Riedle
Lena Bäuml
Attosecond spectroscopy, especially time-resolved X-ray absorption spectra (XAS), enables direct observation of ultrafast molecular dynamics. The complementary and even preceding development of theoretical simulations can offer the necessar...
Study on the Correlation between the Microstructure and Physical Properties of ZnCl2 Aqueous Solution [0.03%]
ZnCl2水溶液微观结构与物理性能相关性研究
Zihao Xu,Yu Zhang,Xiaofu Guo et al.
Zihao Xu et al.
This article focuses on the study of the correlation between the microstructure and physical properties of aqueous zinc chloride solutions. Macroscopic physical properties of zinc chloride aqueous solution were determined, and its microstru...
Conformational Dynamics of Bacteriochlorophyll c in Chlorosomes from the bchQ Mutant of Chlorobaculum tepidum [0.03%]
嗜热绿菌bchQ突变体氯噬菌体中细菌叶绿素c的构象动力学
Lolita Dsouza,Karthick Babu Sai Sankar Gupta,Xinmeng Li et al.
Lolita Dsouza et al.
In contrast to the common viewpoint that bacteriochlorophyll (BChl) motion is largely absent within the chlorosome assembly, physics-based modeling points to a crucial role of the nanoscale librational motion of the macrocycle for the trans...
Macroscopic Fracture Properties of Glassy Nanocomposites from Molecular Dynamics Simulations and Empirical Force Fields [0.03%]
分子动力学模拟和经验势对玻璃纳米复合材料宏观断裂性能的研究
I Delasoudas,S V Kallivokas,V Kostopoulos
I Delasoudas
In this study, we extend a previously developed methodology for calculating macroscopic fracture properties in glassy polymers using molecular dynamics (MD) and empirical force fields to glassy nanocomposites. We apply this approach to epox...
First-Principles Molecular Dynamics Study of M3AlF6 (M= Li/Na/K) Molten Salts [0.03%]
第一性原理分子动力学研究M3AlF6(M=Li/Na/K)熔融盐
Wendi Zhang,Xianwei Hu,Hongguang Kang et al.
Wendi Zhang et al.
The microscopic properties and Raman spectra of molten, Li3AlF6, Na3AlF6, and K3AlF6 systems were investigated using first-principles molecular dynamics combined with the Voronoi tessellation method. The results have indicated that Li+, Na+...
Anoop Philip,Mayank Gupta,Shankha Banerjee et al.
Anoop Philip et al.
Designing functional molecules which can recognize and modify the activity of a specific protein is a frequently encountered challenge in biology and pharmaceutical chemistry, and requires major effort for each specific protein target. Here...
Quantized Vibrational Relaxation from Stochastic Non-Markovian System-Bath Dynamics [0.03%]
来自随机非马尔可夫体系-溶剂动力学的量子振动弛豫
Souvik Mandal,Oussama Bindech,Roberto Marquardt et al.
Souvik Mandal et al.
In this contribution, we investigate the non-Markovian relaxation dynamics of a vibrating system in contact with a structured environment. Numerical simulations of the vibrational relaxation dynamics of an adsorbate coupled to a bath of pho...
Tailoring the Mechanical Properties of Polymer/Nanorod Nanocomposites through Polymer Functionalization [0.03%]
通过聚合物官能化调整聚合物/纳米棒纳米复合材料的力学性能
Xiu Li,Qionghai Chen,Zi-Jian Zheng
Xiu Li
The rational design of polymers to improve nanorod dispersion and strengthen polymer-nanorod interfacial interactions is crucial for designing nanorod-filled polymer nanocomposites (PNCs). Herein, using coarse-grained molecular dynamics sim...