Article
Chemistry, Physical
Yang Ge, Qiang Zhu, Yunzhi Li, Hao Dong, Jing Ma
Summary: Electrostatics polarization effects play a crucial role in predicting the physical properties of ionic liquids. This study proposes an electrostatic-variable coarse-grained (VaCG) model that can accurately predict the properties of water/[BMIM](+)[BF4](-) and pure [BMIM](+)[SCN](-). The VaCG model exhibits good performance in predicting thermodynamic, dynamic, and dielectric properties of aqueous solutions.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Min Li, WenCai Lu, John ZengHui Zhang
Summary: In this study, the EPB model was applied to DNA simulations, resulting in shrinking of DNA double strands and strengthening of base-pair/ligand-DNA hydrogen-bond interactions. However, the EPB model showed differences in simulating conformation changes of the minor/major grooves.
CHEMICAL PHYSICS LETTERS
(2021)
Article
Chemistry, Physical
Lim Heo, Collin F. Arbour, Giacomo Janson, Michael Feig
Summary: Protein structures can be determined experimentally or computationally. Computational methods utilize databases for structure prediction, but predicting structures distant from known ones may result in lower accuracy. Physics-based refinement methods can improve model accuracy.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
Article
Chemistry, Applied
Jianzhong Ma, Chao Liu, Yufei Dong, Qianqian Fan, Yan Bao, Hongxia Yan
Summary: The mechanical properties and interfacial interaction strength of nano-composite films can be effectively enhanced by introducing positively charged SiO2.
PROGRESS IN ORGANIC COATINGS
(2022)
Article
Biochemistry & Molecular Biology
Dan Parkin, Mitsunori Takano
Summary: The generalized Born (GB) model is a powerful method for accelerating MD simulations of charged biological molecules in water, and the adjustment of parameters is essential for accurate calculation of the Coulomb energy. This study clarifies that increasing the intrinsic radius rho in the GB model enhances the Coulomb bond stability through the interaction energy term. The use of larger values for the intrinsic radii of hydrogen and oxygen atoms, together with a relatively small value for the spatial integration cutoff, can better reproduce the Coulombic attraction between protein molecules.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Chemistry, Physical
Addison Jung, David Reha, Babak Minofar, Petr Stanovsky, Mariia Pasichnyk, Michal Pribyl, Jason E. Bara, Karel Friess, Vlastimil Fila, Pavel Izak
Summary: The embedding of ionic liquids (ILs) into the polymer membrane matrix affects the morphology and properties of the material. Polymer-IL systems generally exhibit improved separation properties due to the unique nature of ILs. In this study, the CO2/CH4 separation properties of poly (vinylidene fluoride-co-hexafluoropropylene)) (poly (VDF-HFP)) with different amounts of 1-ethyl-3-methylimidazolium bis (trifluoromethylsulfonyl) imide ([EMIM] [TFSI]) were simulated using classical molecular dynamics (MD).
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Yipeng Zhou, Yixin Ouyang, Yehui Zhang, Qiang Li, Jinlan Wang
Summary: This Perspective article summarizes the recent progress and achievements in simulating electrochemical interfaces using machine learning. It discusses the limitations of current machine learning models, such as accurately describing long-range electrostatic interactions and the kinetics of electrochemical reactions at the interface. Finally, it points out future directions for machine learning to expand in the field of electrochemical interfaces.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Kun Zhang, Guohui Zhou, Timing Fang, Zhezheng Ding, Xiaomin Liu
Summary: The addition of solvents to ionic liquids (ILs) and elongating the length of the nonpolar chains on their ions can suppress the overscreening effect near an electrode interface. Through molecular dynamics (MD) simulations, researchers can model and analyze these systems to understand the observed phenomena. The study findings reveal that solvents or nonpolar chains contribute to the formation of nonpolar domains, and the microscopic mechanisms and influences of these domains are identified.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2023)
Article
Multidisciplinary Sciences
Hidetoshi Miyazaki, Tomoyuki Tamura, Masashi Mikami, Kosuke Watanabe, Naoki Ide, Osman Murat Ozkendir, Yoichi Nishino
Summary: Half-Heusler compounds have gained attention as candidate materials for thermoelectric energy conversion and spintronics technology. The challenge lies in controlling high lattice thermal conductivity due to high crystal symmetry in these compounds, but a machine learning model has been developed to accurately predict thermal conductivity from atomic information, aiding in the discovery of novel functional materials.
SCIENTIFIC REPORTS
(2021)
Article
Energy & Fuels
Jie Chen, Zhengcai Zhang, Yongchao Hao, Daniel Porfirio Luis Jimenez, Jiafang Xu, Nengyou Wu, Fulong Ning, Bin Fang, Jun Zhang, Jianye Sun, Xiluo Hao, Qingguo Meng, YanLong Li, Yizhao Wan, Chanjuan Liu, Gaowei Hu
Summary: The formation and dissociation of gas hydrate can be influenced by electrostatic fields, making it a potential technology with great application value in hydrate exploitation, prevention, and related technologies. The molecular dynamics simulation revealed that the migration and destruction of ions in the hydrate are influenced by the strength of the electrostatic field. The insights gained from this study are beneficial for the application of electrostatic field in hydrate mining and safety of oil and gas pipeline transportation.
Review
Biochemistry & Molecular Biology
Hangjin Jiang, Xiaodan Fan
Summary: Understanding the energy landscape and conformational dynamics is crucial for studying biological or chemical processes, with Molecular Dynamics (MD) simulations being a major source of dynamic structure information. While many methods have been proposed for learning metastable states from MD data, there are still key issues that require further investigation.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2021)
Article
Chemistry, Physical
Hongling Zhang, Mingzhu Xia, Fengyun Wang, Pingping Li, Mingxing Shi
Summary: The study found that two gemini surfactants modified montmorillonite had better removal effect on benzotriazole emerging contaminants, involving electrostatic interaction and hydrophobic partitioning in the adsorption mechanism.
APPLIED CLAY SCIENCE
(2021)
Article
Chemistry, Physical
Daxin Wu, Zhubin Hu, Jiebo Li, Xiang Sun
Summary: A time series machine learning scheme based on the hybrid CNN-LSTM framework is proposed to predict long-time quantum behavior with high accuracy and robustness, showing effectiveness in predicting various dynamics of complex molecular systems.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Wenqi Wang, Liqiang Zhang, Hanchao Wang, Yongkang Zhao, Jiahui Cheng, Jie Meng, Daoai Wang, Ying Liu
Summary: An induced electrification-enhanced droplet-based triboelectric nanogenerator (IED-TENG) is developed to enhance the output performance by optimizing the electrode structure and water droplet dynamics. Detailed analysis of the working principle and the relationship between electric signal and droplet dynamics is provided.
Article
Biochemistry & Molecular Biology
Malihe Hassanzadeh, Shabnam Mahernia, Gianluca Caprini, Gianluca Fossati, Mehdi Adib, Faezeh Moakedi, Massoud Amanlou
Summary: Designing dual small molecule inhibitors against enzymes associated with cancer has emerged as a new strategy in cancer chemotherapy. The dual inhibitors of HDAC8 and DNMT1 introduced in this study show promising potential for epigenetic-based cancer therapeutics, with strong binding interaction with the HDAC8 enzyme demonstrated in the results.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2022)
Article
Optics
Jinhua Yan, Xuhui Shen, Zhousu Xu, Gang Chen, Hang Zhang, Cheng Cheng
OPTICS AND LASER TECHNOLOGY
(2019)
Article
Multidisciplinary Sciences
Xianwei Wang, Chenhui Lu, Maoyou Yang
SCIENTIFIC REPORTS
(2020)
Article
Optics
Qunlei Niu, Jinhua Yan, Linfang Shen, Chiaho Wu, Yun You, Yun Shen
Summary: A platy isolator for plane waves at microwave frequencies is proposed and investigated, consisting of a dielectric layer sandwiched by two YIG layers with opposite remanences. The isolator utilizes a nonreciprocal transverse resonance within the YIG materials to achieve high isolation and efficient transmission without an external magnetic field.
Article
Engineering, Electrical & Electronic
Jinhua Yan, Ming Jin, Zhousu Xu, Lei Chen, Ziheng Zhu, Hang Zhang
Summary: This study introduced a machine learning-based method utilizing a convolutional neural network to recognize and classify suspensions effectively, especially achieving high accuracy in identifying food suspensions with unknown concentrations. The experimental results confirmed the potential of this non-contact approach in measuring and categorizing suspension liquids containing micrometer-sized particles.
IEEE PHOTONICS JOURNAL
(2021)
Article
Materials Science, Multidisciplinary
Qian Shen, Jinhua Yan, Xiaodong Zheng, Linfang Shen
Summary: Ultrawideband unidirectional surface magnetoplasmons (USMPs) are theoretically achieved in planar and coaxial configurations without an external magnetic field by using ferrite layers with opposite remanences. The USMP bandwidth is increased and subwavelength focusing can be realized by reducing the ferrite layer thickness in the coaxial structure.
OPTICAL MATERIALS EXPRESS
(2021)
Article
Cell Biology
Ao Hu, Jing-Zan Zhang, Jie Wang, Chen-Chen Li, Meng Yuan, Gang Deng, Zi-Cun Lin, Zhi-Ping Qiu, Hu-Yue Liu, Xian-Wei Wang, Peng-Cheng Wei, Xiao He, Xiaolu Zhao, Wen-Wei Qiu, Bao-Liang Song
Summary: In this study, the researchers uncover the autocatalytic mechanism of SMO cholesterylation and its dependence on calcium ions. They show that SMO-CRD undergoes auto-cholesterylation, which is enhanced by calcium and involves an intramolecular ester intermediate. Hh stimulation increases the local calcium concentration in SMO-localized endosomes through store-operated calcium entry. The researchers also identify a signaling-incompetent SMO mutant and demonstrate that cholesterylation of the CRD is required for full-length SMO activation. This study reveals new insights into the cholesterylation process and the role of calcium in Hh signaling.
Article
Multidisciplinary Sciences
Danhua Dai, Xianwei Wang, Yiwei Liu, Xiao-Liang Yang, Clemens Glaubitz, Vasyl Denysenkov, Xiao He, Thomas Prisner, Jiafei Mao
Summary: Dynamic nuclear polarization (DNP) significantly enhances NMR sensitivity, but its application in aqueous solutions is difficult. In this study, researchers demonstrate substantial enhancement of carbon polarization in small biomolecules in water at room temperature and high magnetic field using in situ Overhauser DNP.
NATURE COMMUNICATIONS
(2021)
Article
Computer Science, Information Systems
Chia Ho Wu, Guobing Zhou, Peixun Ma, Yu Wu, Kejun Li, Linfang Shen, Qian Shen, Hang Zhang, Jinhua Yan, Yun You, Jianqi Shen, Xiaolong Wang, Chin-Chih Chang, Fang He
Summary: This study establishes an equivalent circuit model for coupled subwavelength periodic microstrip lines (CSPMLs) and extracts circuit parameters using the finite element method. By optimizing the subwavelength periodic structure, the crosstalk between adjacent microstrip lines is successfully suppressed.
Article
Chemistry, Physical
Xianwei Wang, Yiying Wang, Man Guo, Xuechao Wang, Yang Li, John Z. H. Zhang
Summary: The EEC model shows promising performance in accurately describing electrostatic interactions (EIs) of hydrogen bonds in proteins, as well as reproducing the QM/MM-calculated EIs in water solvent. Additionally, the EEC model can closely reproduce the oxygen-oxygen radial distribution function and density of water, similar to TIP4P-like empirical water models.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Optics
Jinhua Yan, Qian Shen, Hang Zhang, Senpeng Li, Haiwei Tang, Linfang Shen
Summary: This study investigates a type of unidirectional surface plasmon polaritons (SPPs) based on a nonreciprocal plasmonic platform. Compared to previous methods, this type of SPPs significantly reduces leakage loss and effectively suppresses backward-propagating SPPs caused by nonlocality, exhibiting exceptional unidirectional characteristics.
Article
Chemistry, Physical
Xianwei Wang, Xilong Li, Xiao He, John Z. H. Zhang
Summary: The FMIC model accurately predicts intermolecular electrostatic interactions with significantly lower error compared to the ESP charge model. Transferability of the FMIC method was demonstrated in different molecular systems. This approach provides an efficient tool for future development of molecular force fields.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Materials Science, Multidisciplinary
Zhousu Xu, Tao Chen, Duoduo Zhang, Guojun Zheng, Zhuo Wang, Zhijun Ma, Jinhua Yan, Xianwei Wang, Xiaofeng Liu, Jianrong Qiu
Summary: The study demonstrated the modulation of the optical properties of perovskite QD-doped glass by tuning its network topology, offering a new approach for designing photonic glasses. The introduction of a metal fluoride network modifier promoted QD precipitation and enhanced photoluminescence intensity.
JOURNAL OF MATERIALS CHEMISTRY C
(2021)
Article
Computer Science, Information Systems
Chia Ho Wu, Guobing Zhou, Jenh-Yih Juang, Qian Shen, Yun You, Jinhua Yan, Linfang Shen, Hang Zhang, Yu Wu, Fangming Zhu, Chin Chih Chang