Article
Polymer Science
A. P. Santos, Amalie L. Frischknecht
Summary: The phase behavior of polymer-grafted nanoparticles (gNPs) in homopolymer matrices has been investigated using coarse-grained simulations. The results show that the phase diagram for gNPs densely grafted with short A chains and blended with long B homopolymer chains is significantly shifted, due to a loss of chain configurational entropy for the long B matrix chains to penetrate the polymer brushes around the gNPs. Adding additional A homopolymer to the polymer matrix increases the miscibility of the gNPs on the gNP-rich side of the phase diagram.
Article
Chemistry, Physical
Hyeong Jin Kim, Binay P. Nayak, Honghu Zhang, Benjamin M. Ocko, Alex Travesset, David Vaknin, Surya K. Mallapragada, Wenjie Wang
Summary: This study explores the Coulombic control over assembly of polymers and nanoparticles by introducing charged terminal groups. The assembly behavior is found to be sensitive to pH and salinity for COOH terminals but less so for NH2 terminals. The overall charge of the particles and the conformation of the polymers play important roles in determining the assembly behavior.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2023)
Article
Biochemical Research Methods
Junyu Yan, Shuai Li, Ying Zhang, Aimin Hao, Qinping Zhao
Summary: Computational protein design is the most powerful tool in protein designing and repacking tasks. A new systematic approach, combining posterior probability and joint probability, is proposed to solve the design problems. This approach considers the physicochemical property of amino acids and ensures the convergence between structure and amino acid type using the joint probability model. The results show that this method can generate feasible, high-confidence sequences with low-energy side conformations.
BRIEFINGS IN BIOINFORMATICS
(2023)
Article
Chemistry, Multidisciplinary
Xiangyang Bai, Qingxue Sun, Hao Cui, Luis P. B. Guerzoni, Stefan Wuttke, Fabian Kiessling, Laura De Laporte, Twan Lammers, Yang Shi
Summary: Polymer self-assembly is a crucial process in materials engineering, but currently most methods are based on non-covalent bonding. In this study, a novel mechanism of covalent polymer self-assembly is discovered, addressing the drawbacks of non-covalent self-assembly. By tuning the covalent crosslinking rate, precise control over the size range of nanogels is achieved. This innovative assembly method has the potential to revolutionize multiscale materials fabrication in applications such as drug delivery and tissue engineering.
ADVANCED MATERIALS
(2022)
Article
Nanoscience & Nanotechnology
Fan Li, Ke Wang, Ningxin Deng, Jiangping Xu, Mingdong Yi, Bijin Xiong, Jintao Zhu
Summary: The study demonstrates a novel strategy for self-assembly of polymer end-tethered gold nanorods into tunable 2D arrays with the assistance of supramolecular hydrogen bonding. By rupturing the supramolecular matrix, well-ordered 2D arrays can be obtained, and the packing structure strongly depends on the molecular weight of the polymer ligands and the size of the GNRs. The resulting GNR arrays show anisotropic surface-enhanced Raman scattering performance, with vertically ordered arrays exhibiting significantly higher SERS signals compared to tilt ordered arrays.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Review
Nanoscience & Nanotechnology
H. Ceren Ates, Peter Q. Nguyen, Laura Gonzalez-Macia, Eden Morales-Narvaez, Firat Guder, James J. Collins, Can Dincer
Summary: Wearable sensors that access biophysical and biochemical information can monitor physiological state and aid in diagnosis. These devices can be worn in various forms and have shown potential in early detection and monitoring of diseases. Future wearable sensors are expected to enable multimodal and real-time continuous measurement.
NATURE REVIEWS MATERIALS
(2022)
Article
Chemistry, Physical
Tingshuai Li, Jiaojiao Xia, Haohong Xian, Qiru Chen, Ke Xu, Yang Gu, Yonglan Luo, Qian Liu, Haoran Guo, Enrico Traversa
Summary: In this study, it is reported that Fe ion grafted on MoO3 nanorods can enhance the electron harvesting ability and the selectivity of H+ during the nitrogen reduction reaction in neutral electrolyte. The electrocatalyst showed remarkable ammonia yield and Faradaic efficiency under experimental conditions.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Polymer Science
Aakash Sharma, Margarita Kruteva, Sascha Ehlert, Martin Dulle, Stephan Foerster, Dieter Richter
Summary: Small-angle X-ray scattering is a powerful technique for investigating the spatial arrangements of polymer-grafted nanoparticles in nanocomposites. However, the commonly used hard sphere model fails to accurately describe the density of the grafted polymer, leading to inappropriate quantitative descriptions of nanoparticle assemblies. By analyzing the scattering data and considering the polymer-induced interactions, we are able to establish quantitative relations between the nanoparticle assembly and the polymer structure in the nanocomposites.
Article
Polymer Science
Paul Jungmann, Torsten Kreer, Jens-Uwe Sommer, Jaroslaw Paturej
Summary: The study reveals that the height of end-grafted bottlebrushes undergoes conformational changes with increasing number of bottlebrushes per unit surface area, and the height is influenced by structural parameters. Bottlebrushes with different degrees of overlap exhibit distinct behaviors.
Article
Chemistry, Multidisciplinary
Anindita Das, Sonali Mohanty, Bijoy Kumar Kuanr
Summary: This study presents a simple and fast one-step strategy for the end-to-end assembly of gold nanorods (Au-NRs) in an aqueous medium. By utilizing ferric chloride-mediated longitudinal oxidation, the replacement of cetyltrimethylammonium bromide (CTAB) with thiolated linkers at the Au-NR tips is achieved, resulting in efficient nanoassemblies. The temperature is found to have a significant impact on the reaction, and prior washing of the Au-NRs is not necessary. This rapid and one-step fabrication of Au-NR EE-assemblies demonstrates the novelty of this work.
JOURNAL OF NANOPARTICLE RESEARCH
(2022)
Article
Chemistry, Medicinal
Hai-Tao Zhu, Yu-Hao Xia, Gui-Jun Zhang
Summary: With the development of deep learning, predicting the structure of single-domain proteins has made significant progress, but predicting the structure of multi-domain proteins remains challenging. This research proposes an end-to-end domain assembly method called E2EDA, which utilizes deep learning to accurately predict inter-domain orientations and improve assembly efficiency to improve the quality of protein structures, providing important insights for structure-based drug discovery.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2023)
Article
Chemistry, Multidisciplinary
Xihuang Zheng, Min Ren, Huayang Wang, Huiying Wang, Zhen Geng, Jiangping Xu, Renhua Deng, Senbin Chen, Wolfgang H. Binder, Jintao Zhu
Summary: Halogen-bond driven assembly in emulsion droplets enables order-order phase transitions by forming donor-acceptor pairs, leading to various nanostructures. Tuning the content of halogen donor and choice of surfactant allows for tailored morphology transitions, creating mesoporous microparticles, disassembled nanodiscs, and superaggregates. These results will inspire further exploration of halogen bonding interactions in emulsion droplets and beyond.
Article
Multidisciplinary Sciences
Matthew McPartlon, Jinbo Xu
Summary: Protein side-chain packing is important for predicting, refining, and designing protein structures. Existing methods for this task are not satisfactory in terms of speed and accuracy. AttnPacker is a deep learning method that directly predicts protein side-chain coordinates, incorporating backbone 3D geometry to improve computational efficiency. It produces physically realistic side-chain conformations, reducing steric clashes and improving accuracy compared to state-of-the-art methods.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2023)
Article
Computer Science, Information Systems
Enrico Russo, Maurizio Palesi, Davide Patti, Salvatore Monteleone, Giuseppe Ascia, Vincenzo Catania
Summary: DNN hardware accelerators enable complex inferences on resource-constrained IoT devices. This article introduces EPOCA, an end-to-end Pareto optimization method for determining the accelerator's architecture and layer mappings that optimize multiple objectives simultaneously. The results show that EPOCA provides a range of choices for tradeoffs in specific applications.
IEEE INTERNET OF THINGS JOURNAL
(2023)
Article
Polymer Science
Mohammadhosein Razbin, Panayotis Benetatos
Summary: This article analyzes a grafted semiflexible nunchuck with a magnetic bead attached to its free end. The study shows that a transverse magnetic field induces an asymmetry in the bimodal distribution of the transverse fluctuations of the free end.
Article
Polymer Science
Guanyi Hou, Wei Tao, Jun Liu, Xiaoyue Zhang, Mengjie Dong, Liqun Zhang
JOURNAL OF APPLIED POLYMER SCIENCE
(2018)
Article
Nanoscience & Nanotechnology
Junchi Zheng, Dongli Han, Suhe Zhao, Xin Ye, Yiqing Wang, Youping Wu, Dong Dong, Jun Liu, Xiaohui Wu, Liqun Zhang
ACS APPLIED MATERIALS & INTERFACES
(2018)
Article
Nanoscience & Nanotechnology
Xuhui Zhang, Jun Liu, Zhiyu Zhang, Siwu Wu, Zhenghai Tang, Baochun Guo, Liqun Zhang
ACS APPLIED MATERIALS & INTERFACES
(2018)
Article
Materials Science, Multidisciplinary
Yangyang Gao, Fengyan Hu, Youping Wu, Jun Liu, Liqun Zhang
COMPUTATIONAL MATERIALS SCIENCE
(2018)
Article
Polymer Science
Jianxiang Shen, Xue Li, Liqun Zhang, Xiangsong Lin, Haidong Li, Xiaojun Shen, Venkat Ganesan, Jun Liu
Article
Chemistry, Multidisciplinary
Yangyang Gao, Ruibin Ma, Huan Zhang, Jun Liu, Xiuying Zhao, Liqun Zhang
Article
Polymer Science
Zhiyu Zhang, Guanyi Hou, Jianxiang Shen, Jun Liu, Yangyang Gao, Xiuying Zhao, Liqun Zhang
Article
Polymer Science
Jianxiang Shen, Xiangsong Lin, Jun Liu, Xue Li
Article
Polymer Science
Fanzhu Li, Huan Zhang, Tiantian Li, Jun Liu, Yangyang Gao, Liqun Zhang
RUBBER CHEMISTRY AND TECHNOLOGY
(2018)
Article
Chemistry, Physical
Guanyi Hou, Xiuyang Xia, Jun Liu, Wencai Wang, Mengjie Dong, Liqun Zhang
JOURNAL OF PHYSICAL CHEMISTRY B
(2019)
Article
Polymer Science
Haixiao Wan, Ke Gao, Sai Li, Liqun Zhang, Xiaohui Wu, Xiaodong Wang, Jun Liu
Article
Polymer Science
Zhiyu Zhang, Jun Liu, Sai Li, Ke Gao, Venkat Ganesan, Liqun Zhang
Article
Polymer Science
Xiaohui Duan, Huan Zhang, Jun Liu, Yangyang Gao, Xiuying Zhao, Liqun Zhang
Article
Chemistry, Physical
Sai Li, Zhiyu Zhang, Guanyi Hou, Jun Liu, Yangyang Gao, Phil Coates, Liqun Zhang
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2019)
Article
Chemistry, Physical
Fengyan Hu, Yun Nie, Fanzhu Li, Jun Liu, Yangyang Gao, Wencai Wang, Liqun Zhang
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2019)