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231 results on '"Huang, Cancan"'

2. Machine Learning Diffusion Monte Carlo Forces

Author

Huang, Cancan and Rubenstein, Brenda M.

Subjects
Physics - Chemical Physics
Abstract

Diffusion Monte Carlo (DMC) is one of the most accurate techniques available for calculating the electronic properties of molecules and materials, yet it often remains a challenge to economically compute forces using this technique. As a result, ab initio molecular dynamics simulations and geometry optimizations that employ Diffusion Monte Carlo forces are often out of reach. One potential approach for accelerating the computation of "DMC forces" is to machine learn these forces from DMC energy calculations. In this work, we employ Behler-Parrinello Neural Networks to learn DMC forces from DMC energy calculations for geometry optimization and molecular dynamics simulations of small molecules. We illustrate the unique challenges that stem from learning forces without explicit force data and from noisy energy data by making rigorous comparisons of potential energy surface, dynamics, and optimization predictions among ab initio Density Functional Theory (DFT) simulations and machine learning models trained on DFT energies with forces, DFT energies without forces, and DMC energies without forces. We show for three small molecules - C2, H2O, and CH3Cl - that machine learned DMC dynamics can reproduce average bond lengths and angles within a few percent of known experimental results at a 100th of the typical cost. Our work describes a much-needed means of performing dynamics simulations on high-accuracy, DMC PESs and for generating DMC-quality molecular geometries given current algorithmic constraints.

Published
2022

11. Magic ratios for connectivity-driven electrical conductance of graphene-like molecules

Author

Geng, Yan, Sangtarash, Sara, Huang, Cancan, Sadeghi, Hatef, Fu, Yongchun, Hong, Wenjing, Wandlowski, Thomas, Decurtins, Silvio, Lambert, Colin J., and Liu, Shi-Xia

Subjects
Condensed Matter - Mesoscale and Nanoscale Physics
Abstract

Experiments using a mechanically-controlled break junction and calculations based on density functional theory demonstrate a new magic ratio rule (MRR),which captures the contribution of connectivity to the electrical conductance of graphene-like aromatic molecules. When one electrode is connected to a site i and the other is connected to a site i' of a particular molecule, we assign the molecule a magic integer Mii'. Two molecules with the same aromatic core, but different pairs of electrode connection sites (i,i' and j,j' respectively) possess different magic integers Mii' and Mjj'. Based on connectivity alone, we predict that when the coupling to electrodes is weak and the Fermi energy of the electrodes lies close to the centre of the HOMO-LUMO gap, the ratio of their conductances is equal to (Mii' /Mjj')2. The MRR is exact for a tight binding representation of a molecule and a qualitative guide for real molecules.

Published
2015
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12. Searching the hearts of graphene-like molecules for simplicity, sensitivity and logic

Author

Sangtarash, Sara, Huang, Cancan, Sadeghi, Hatef, Sorohhov, Gleb, Hauser, Jürg, Wandlowski, Thomas, Hong, Wenjing, Decurtins, Silvio, Liu, Shi-Xia, and Lambert, Colin J.

Subjects
Condensed Matter - Mesoscale and Nanoscale Physics
Abstract

If quantum interference patterns in the hearts of polycyclic aromatic hydrocarbons (PAHs) could be isolated and manipulated, then a significant step towards realizing the potential of single-molecule electronics would be achieved. Here we demonstrate experimentally and theoretically that a simple, parameter-free, analytic theory of interference patterns evaluated at the mid-point of the HOMO-LUMO gap (referred to as M-functions) correctly predicts conductance ratios of molecules with pyrene, naphthalene, anthracene, anthanthrene or azulene hearts. M-functions provide new design strategies for identifying molecules with phase-coherent logic functions and enhancing the sensitivity of molecular-scale interferometers., Comment: in J. Am. Chem. Soc. (2015)

Published
2015
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13. A quantum circuit rule for interference effects in single-molecule electrical junctions

Author

Manrique, David Zsolt, Huang, Cancan, Baghernejad, Masoud, Zhao, Xiaotao, Al-Owaedi, Oday A., Sadeghi, Hatef, Kaliginedi, Veerabhadrarao, Hong, Wenjing, Gulcur, Murat, Wandlowski, Thomas, Bryce, Martin R., and Lambert, Colin J.

Subjects
Condensed Matter - Mesoscale and Nanoscale Physics
Abstract

A quantum circuit rule for combining quantum interference (QI) effects in the conductive properties of oligo(phenyleneethynylene) (OPE)-type molecules possessing three aromatic rings was investigated both experimentally and theoretically. Molecules were of the type X-Y-X, where X represents pyridyl anchors with para (p), meta (m) or ortho (o) connectivities and Y represents a phenyl ring with p and m connectivities. The conductances GXmX (GXpX) of molecules of the form X-m-X (X-p-X), with meta (para) connections in the central ring were predominantly lower (higher), irrespective of the meta, para, or ortho nature of the anchor groups X, demonstrating that conductance is dominated by the nature of QI in the central ring Y. The single-molecule conductances were found to satisfy the quantum circuit rule Gppp/Gpmp = Gmpm/Gmmm. This demonstrates that the contribution to the conductance from the central ring is independent of the para versus meta nature of the anchor groups.

Published
2015
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14. Harnessing Engineered Extracellular Vesicles from Mesenchymal Stem Cells as Therapeutic Scaffolds for Bone‐Related Diseases.

Author

Yu, Tingting, Wang, Jingwei, Zhou, Yusai, Ma, Chao, Bai, Rushui, Huang, Cancan, Wang, Shidong, Liu, Kai, and Han, Bing

Subjects
MESENCHYMAL stem cells, EXTRACELLULAR vesicles, TREATMENT effectiveness, CELLULAR therapy, BIOMEDICAL engineering, BONE regeneration, HOMEOSTASIS
Abstract

Mesenchymal stem cells (MSCs) play a crucial role in maintaining bone homeostasis and are extensively explored for cell therapy in various bone‐related diseases. In addition to direct cell therapy, the secretion of extracellular vesicles (EVs) by MSCs has emerged as a promising alternative approach. MSC‐derived EVs (MSC‐EVs) offer equivalent therapeutic efficacy to MSCs while mitigating potential risks. These EVs possess unique properties that enable them to traverse biological barriers and deliver bioactive cargos to target cells. Furthermore, by employing modification and engineering strategies, the therapeutic effects and tissue targeting specificity of MSC‐EVs can be further enhanced to meet specific therapeutic needs. In this review, the mechanisms and advantages of MSC‐EV therapy in diseased bone tissues are highlighted. Through simple isolation and modification techniques, MSC‐EV‐based biomaterials have demonstrated great promise for bone regeneration. Finally, future perspectives on MSC‐EV therapy are presented, envisioning the development of next‐generation regenerative materials and bioactive agents for clinical translation in the field of bone regeneration. [ABSTRACT FROM AUTHOR]

Published
2024
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20. The potential role of glucose metabolism, lipid metabolism, and amino acid metabolism in the treatment of Parkinson's disease.

Author

Li, Hangzhen, Zeng, Fancai, Huang, Cancan, Pu, Qiqi, Thomas, Elizabeth Rosalind, Chen, Yan, and Li, Xiang

Subjects
AMINO acid metabolism, LIPID metabolism, PARKINSON'S disease, GLUCOSE metabolism, ENERGY metabolism, MOVEMENT disorders
Abstract

Purpose of Review: Parkinson's disease (PD) is a common neurodegenerative disease, which can cause progressive deterioration of motor function causing muscle stiffness, tremor, and bradykinesia. In this review, we hope to describe approaches that can improve the life of PD patients through modifications of energy metabolism. Recent Findings: The main pathological features of PD are the progressive loss of nigrostriatal dopaminergic neurons and the production of Lewy bodies. Abnormal aggregation of α‐synuclein (α‐Syn) leading to the formation of Lewy bodies is closely associated with neuronal dysfunction and degeneration. The main causes of PD are said to be mitochondrial damage, oxidative stress, inflammation, and abnormal protein aggregation. Presence of abnormal energy metabolism is another cause of PD. Many studies have found significant differences between neurodegenerative diseases and metabolic decompensation, which has become a biological hallmark of neurodegenerative diseases. Summary: In this review, we highlight the relationship between abnormal energy metabolism (Glucose metabolism, lipid metabolism, and amino acid metabolism) and PD. Improvement of key molecules in glucose metabolism, fat metabolism, and amino acid metabolism (e.g., glucose‐6‐phosphate dehydrogenase, triglycerides, and levodopa) might be potentially beneficial in PD. Some of these metabolic indicators may serve well during the diagnosis of PD. In addition, modulation of these metabolic pathways may be a potential target for the treatment and prevention of PD. [ABSTRACT FROM AUTHOR]

Published
2024
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21. A chitosan-based hydrogel loaded with fenofibrate for diabetic wound healingElectronic supplementary information (ESI) available. See DOI: https://doi.org/10.1039/d4bm00499j

Author

Wang, Miaofeng, Deng, Yaping, Huang, Cancan, Javeed, Ansar, Wang, Yifan, Han, Bingnan, and Jiang, Guojun

Abstract

Diabetic wounds represent a common chronic condition, posing significant challenges in the treatment process due to bacterial infections, increased generation of reactive oxygen species (ROS) and exacerbated inflammation. Fenofibrate (FEN) is a clinical medication used for lipid regulation. In this study, it was utilized for the first time as an effective component of wound dressings for treating diabetic ulcers, exploring its novel applications further. Therefore, we prepared a polyvinyl alcohol/chitosan/FEN (PCF) hydrogel using a freeze–thaw method and conducted physicochemical characterization of the PCF hydrogel to further elucidate its biological functions. In vitrostudies demonstrated that the PCF hydrogel exhibits excellent biocompatibility along with significant antimicrobial, pro-angiogenic, ROS-scavenging, and anti-inflammatory properties. Subsequent animal experiments indicated that the PCF hydrogel has the ability to promote blood vessel formation and collagen deposition. Additionally, the PCF hydrogel showed a significant inhibitory effect on the inflammatory response, as evidenced by the reductions in the levels of tumor necrosis factor-alpha (TNF-α) and interleukin-6 (IL-6). These compelling findings accentuate the promising application of the PCF hydrogel in the treatment of diabetic wounds.

Published
2024
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29. Erratum to “Safety and efficacy of fecal microbiota transplantation for treatment of systemic lupus erythematosus: An EXPLORER trial” [J. Autoimmun. 130, June 2022, 102844]

Author

Huang, Cancan, primary, Yi, Ping, additional, Zhu, Ming, additional, Zhou, Wenhui, additional, Zhang, Bo, additional, Yi, Xiaoqing, additional, Long, Hai, additional, Zhang, Guiying, additional, Wu, Haijing, additional, Tsokos, George C., additional, Zhao, Ming, additional, and Lu, Qianjin, additional

Published
2022
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36. A Panoramic View of Clinical Features of Lupus Erythematosus, a Cross-Sectional Multicenter Study from China

Author

Jin, Hui, primary, Zhou, Shihang, additional, Yu, Yangyiyi, additional, Huang, Tao, additional, Zhao, Ming, additional, Wu, Haijing, additional, Long, Hai, additional, Fu, Siqi, additional, Wu, Ruifang, additional, Yin, Heng, additional, Liao, Jieyue, additional, Luo, Shuangyan, additional, Liu, Yu, additional, Zhang, Qing, additional, Zhang, Peng, additional, Tan, Yixin, additional, Luo, Shuaihantian, additional, Huang, Xin, additional, Deng, Yaxiong, additional, Liao, Wei, additional, Duan, Liu, additional, Chen, Jianbo, additional, Zhou, Yin, additional, Yin, Jinghua, additional, Qiu, Hong, additional, Yuan, Jin, additional, Wang, Zijun, additional, Li, Mengying, additional, Wu, Xiaoqi, additional, Chen, Lina, additional, Cai, Liangmin, additional, Huang, Cancan, additional, Li, Qianwen, additional, Tang, Bingsi, additional, Yu, Bihui, additional, Li, Xin, additional, Gao, Xiaofei, additional, Hu, Yixi, additional, Ren, Xiaolei, additional, Xue, Haofan, additional, Wei, Zhangming, additional, Chen, Jinwei, additional, Li, Fen, additional, Ling, Guanghui, additional, Wang, Jia, additional, Luo, Hui, additional, Zhao, Hongjun, additional, Yang, Sen, additional, Cui, Yong, additional, Lin, Youkun, additional, Yao, Xu, additional, Sun, Lingyun, additional, Guo, Qing, additional, Fang, Hong, additional, Zeng, Kang, additional, Deng, Danqi, additional, Zhang, Jianzhong, additional, Li, Yuzhen, additional, Pu, Xiongming, additional, Liao, Xiangping, additional, Dang, Xiqiang, additional, Huang, Danlin, additional, Liang, Yumei, additional, Sun, Qing, additional, Xie, Hongju, additional, Zeng, Li, additional, Huang, Cibo, additional, Diao, Qingchun, additional, Tao, Juan, additional, Yu, Jianbin, additional, Li, Zhenlu, additional, Xu, Hanshi, additional, Li, Hui, additional, Lai, Wei, additional, Liu, Xiguang, additional, Wu, Jingjing, additional, Li, Tienan, additional, Lei, Tiechi, additional, Sun, Qiuning, additional, Li, Yanjia, additional, Zhang, Guoqiang, additional, and Lu, Qianjin, additional

Published
2022
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40. Environmentally phase-controlled stratagem for open framework pyrophosphate anode materials in battery energy storage

Author

Zaowen Zhao, Bao Zhang, Ji Guanjun, Xing Ou, Huang Cancan, Zhang Jianyong, Yang Cao, Jun Liu, and Jiafeng Zhang

Subjects
Fabrication, Materials science, 02 engineering and technology, General Chemistry, 010402 general chemistry, 021001 nanoscience & nanotechnology, Electrochemistry, 01 natural sciences, Pyrophosphate, Energy storage, Lithium-ion battery, 0104 chemical sciences, Anode, chemistry.chemical_compound, Chemical engineering, chemistry, Impurity, Phase (matter), Materials Chemistry, 0210 nano-technology
Abstract

Conventional pyrophosphate anode electrochemical performance is restrained by its phase impurity, and the inevitable phase impurity is attributed to the traditional pyrophosphate material being obtained through high temperature (∼1000 °C). Herein, we report a novel phase-control stratagem that can obtain pure phase Mn2P2O7 at 300 °C. The obtained pure phase Mn2P2O7 presents 428.5 mA h g−1 after long cycles with superior stability in lithium ion battery systems. Moreover, it delivers promising electrochemical performance in the Na/K ion battery system. Furthermore, we applied the phase-control stratagem to the synthesis of a few pyrophosphate anodes, and successfully obtained the Co2P2O7, Ni2P2O7, TiP2O7, and Fe2Fe(P2O7)2 anodes, revealing that phase-control chemosynthesis is of great potential to the wide application of pyrophosphate fabrication. The phase controlled stratagem breaks the high temperature and phase impurity limitation of the traditional pyrophosphate anode synthesis, allowing for the stable and promising electrochemical cycling of pyrophosphate materials, and expands the further application and fabrication of pyrophosphate research studies on energy storage materials.

Published
2021
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42. Eldecalcitol Inhibits LPS-Induced NLRP3 Inflammasome-Dependent Pyroptosis in Human Gingival Fibroblasts by Activating the Nrf2/HO-1 Signaling Pathway

Author

Huang,Cancan, Zhang,Chaotao, Yang,Panpan, Chao,Rui, Yue,Ziqi, Li,Congshan, Guo,Jie, Li,Minqi, Huang,Cancan, Zhang,Chaotao, Yang,Panpan, Chao,Rui, Yue,Ziqi, Li,Congshan, Guo,Jie, and Li,Minqi

Abstract

Cancan Huang, Chaotao Zhang, Panpan Yang, Rui Chao, Ziqi Yue, Congshan Li, Jie Guo, Minqi Li Department of Bone Metabolism, School and Hospital of Stomatology, Cheeloo College of Medicine, Shandong University & Shandong Key Laboratory of Oral Tissue Regeneration & Shandong Engineering Laboratory for Dental Materials and Oral Tissue Regeneration, Jinan 250012, People’s Republic of ChinaCorrespondence: Minqi LiDepartment of Bone Metabolism, School and Hospital of Stomatology, Cheeloo College of Medicine, Shandong University & Shandong Key Laboratory of Oral Tissue Regeneration & Shandong Engineering Laboratory for Dental Materials and Oral Tissue Regeneration, Jinan 250012, ChinaTel +86-531-88382095Email liminqi@sdu.edu.cnPurpose: Periodontitis is a major chronic oral disease that is accelerated by activation of the NLRP3 inflammasome and the resulting pyroptosis. According to recent studies, active vitamin D and its analogs have been reported to have great anti-inflammatory effects. However, the anti-inflammatory mechanism of a newly found vitamin D analog, eldecalcitol (ED-71), is still unclear. This study investigates whether ED-71 could protect human gingival fibroblasts (HGFs) from LPS-induced pyroptosis and, if so, determine its underlying mechanism.Methods: After HGFs were treated with LPS alone or with LPS and ED-71, their viability was measured by CCK8 assay. The degrees of inflammation and pyroptosis were measured via LDH assay, H2O2 assay, fluorescent staining, flow cytometry, and Western blots. Intracellular ROS, Hoechst 33,342, and PI stains were assessed with a fluorescence microscope. ROS inhibitor NAC, NLRP3 inhibitor MCC950, and Nrf2 inhibitor ML385 were added to further clarify the mechanism.Results: LPS induced cytotoxicity in HGFs, as shown by CCK8 assay. LPS also increased intracellular ROS, H2O2 levels, release of LDH, and expression of the pyroptosis-related proteins NLRP3, caspase-1, and IL-1β.

Published
2020

48. A comparison and review of three sets of classification criteria for systemic lupus erythematosus for distinguishing systemic lupus erythematosus from pure mucocutaneous manifestations in the lupus disease spectrum

Author

Jin, Hui, primary, Huang, Tao, additional, Wu, Ruifang, additional, Zhao, Ming, additional, Wu, Haijing, additional, Long, Hai, additional, Yin, Heng, additional, Liao, Jieyue, additional, Luo, Shuangyan, additional, Liu, Yu, additional, Zhang, Qing, additional, Zhang, Peng, additional, Tan, Yixin, additional, Luo, Shuaihantian, additional, Huang, Xin, additional, Deng, Yaxiong, additional, Liao, Wei, additional, Duan, Liu, additional, Chen, Jianbo, additional, Zhou, Yin, additional, Yin, Jinghua, additional, Qiu, Hong, additional, Yuan, Jin, additional, Wang, Zijun, additional, Li, Mengying, additional, Wu, Xiaoqi, additional, Chen, Lina, additional, Cai, Liangmin, additional, Huang, Cancan, additional, Li, Qianwen, additional, Tang, Bingsi, additional, Yu, Bihui, additional, Li, Xin, additional, Gao, Xiaofei, additional, Hu, Yixi, additional, Ren, Xiaolei, additional, Xue, Haofan, additional, Wei, Zhangming, additional, Chen, Jinwei, additional, Li, Fen, additional, Ling, Guanghui, additional, Luo, Hui, additional, Zhao, Hongjun, additional, Yang, Sen, additional, Cui, Yong, additional, Lin, Youkun, additional, Yao, Xu, additional, Sun, Lingyun, additional, Guo, Qing, additional, Fang, Hong, additional, Zeng, Kang, additional, Deng, Danqi, additional, Zhang, Jianzhong, additional, Li, Yuzhen, additional, Pu, Xiongming, additional, Liao, Xiangping, additional, Dang, Xiqiang, additional, Huang, Danlin, additional, Liang, Yumei, additional, Sun, Qing, additional, Xie, Hongju, additional, Zeng, Li, additional, Huang, Cibo, additional, Diao, Qingchun, additional, Tao, Juan, additional, Yu, Jianbin, additional, Li, Zhenlu, additional, Xu, Hanshi, additional, Li, Hui, additional, Lai, Wei, additional, Liu, Xiguang, additional, Wu, Jingjing, additional, Li, Tienan, additional, Lei, Tiechi, additional, Sun, Qiuning, additional, Li, Yanjia, additional, Zhang, Guoqiang, additional, and Lu, Qianjin, additional

Published
2020
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