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  1. Article ; Online: Million-atom molecular dynamics simulations reveal the interfacial interactions and assembly of plant PSII-LHCII supercomplex.

    Mao, Ruichao / Zhang, Han / Bie, Lihua / Liu, Lu-Ning / Gao, Jun

    RSC advances

    2023  Volume 13, Issue 10, Page(s) 6699–6712

    Abstract: Protein-protein interface interactions dictate efficient excitation energy transfer from light-harvesting antennas to the photosystem II (PSII) core. In this work, we construct a 1.2 million atom-scale model of plant ... ...

    Abstract Protein-protein interface interactions dictate efficient excitation energy transfer from light-harvesting antennas to the photosystem II (PSII) core. In this work, we construct a 1.2 million atom-scale model of plant C
    Language English
    Publishing date 2023-02-27
    Publishing country England
    Document type Journal Article
    ISSN 2046-2069
    ISSN (online) 2046-2069
    DOI 10.1039/d2ra08240c
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article ; Online: Correction: Antiviral drug design based on the opening mechanism of spike glycoprotein in SARS-CoV-2.

    Mao, Ruichao / Bie, Lihua / Xu, Maofeng / Wang, Xiaocong / Gao, Jun

    Physical chemistry chemical physics : PCCP

    2021  Volume 23, Issue 22, Page(s) 12907

    Abstract: ... CoV-2' by Ruichao Mao et al., Phys. Chem. Chem. Phys., 2021, DOI: 10.1039/d1cp01045j. ...

    Abstract Correction for 'Antiviral drug design based on the opening mechanism of spike glycoprotein in SARS-CoV-2' by Ruichao Mao et al., Phys. Chem. Chem. Phys., 2021, DOI: 10.1039/d1cp01045j.
    Language English
    Publishing date 2021-05-27
    Publishing country England
    Document type Published Erratum
    ZDB-ID 1476244-4
    ISSN 1463-9084 ; 1463-9076
    ISSN (online) 1463-9084
    ISSN 1463-9076
    DOI 10.1039/d1cp90113c
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  3. Article ; Online: An analysis of the transcriptional landscape in hypoxia-treated primary nucleus pulposus cells.

    Peng, Zhicai / Wang, Zhuo / Guo, Shuaichi / Tan, Bing / Cao, Ruichao / Cheng, Shengqiang / Chen, Jun / Xie, Chunwang / Mao, Dehong / Hu, Zhenming

    Genes & diseases

    2023  Volume 11, Issue 2, Page(s) 558–560

    Language English
    Publishing date 2023-05-18
    Publishing country Netherlands
    Document type Journal Article
    ZDB-ID 2821806-1
    ISSN 2352-3042 ; 2352-3042
    ISSN (online) 2352-3042
    ISSN 2352-3042
    DOI 10.1016/j.gendis.2023.04.009
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  4. Article ; Online: Ectopic Expression of MADS-Box Transcription Factor

    Mao, Tingting / Wang, Xueting / Gao, Hongsheng / Gong, Zijian / Liu, Ruichao / Jiang, Ning / Zhang, Yaru / Zhang, Hongxia / Guo, Xiaotong / Yu, Chunyan

    Genes

    2023  Volume 14, Issue 11

    Abstract: The MADS-box family, a substantial group of plant transcription factors, crucially regulates plant growth and development. Although the functions of AGL12-like subgroups have been elucidated ... ...

    Abstract The MADS-box family, a substantial group of plant transcription factors, crucially regulates plant growth and development. Although the functions of AGL12-like subgroups have been elucidated in
    MeSH term(s) Transcription Factors/genetics ; Transcription Factors/metabolism ; Arabidopsis ; Vitis/genetics ; Vitis/metabolism ; MADS Domain Proteins/genetics ; MADS Domain Proteins/metabolism ; Ectopic Gene Expression ; Gene Expression Regulation, Plant ; Plants, Genetically Modified/genetics ; Plants, Genetically Modified/metabolism
    Chemical Substances Transcription Factors ; MADS Domain Proteins
    Language English
    Publishing date 2023-11-15
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 2527218-4
    ISSN 2073-4425 ; 2073-4425
    ISSN (online) 2073-4425
    ISSN 2073-4425
    DOI 10.3390/genes14112078
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  5. Article: Bridging Carotenoid-to-Bacteriochlorophyll Energy Transfer of Purple Bacteria LH2 With Temperature Variations: Insights From Conformational Changes.

    Mao, Ruichao / Wang, Xiaocong / Gao, Jun

    Frontiers in chemistry

    2021  Volume 9, Page(s) 764107

    Abstract: Photosynthesis is a key process for converting light energy into chemical energy and providing food for lives on Earth. Understanding the mechanism for the energy transfers could provide insights into regulating energy transfers in photosynthesis and ... ...

    Abstract Photosynthesis is a key process for converting light energy into chemical energy and providing food for lives on Earth. Understanding the mechanism for the energy transfers could provide insights into regulating energy transfers in photosynthesis and designing artificial photosynthesis systems. Many efforts have been devoted to exploring the mechanism of temperature variations affecting the excitonic properties of LH2. In this study, we performed all-atom molecular dynamics (MD) simulations and quantum mechanics calculations for LH2 complex from purple bacteria along with its membrane environment under three typical temperatures: 270, 300, and 330 K. The structural analysis from validated MD simulations showed that the higher temperature impaired interactions at N-terminus of both α and β polypeptide helices and led to the dissociation of this hetero polypeptide dimer. Rhodopin-β-D-glucosides (RG1) moved centripetally with α polypeptide helices when temperature increased and enlarged their distances with bacteriochlorophylls molecules that have the absorption peak at 850 nm (B850), which resulted in reducing the coupling strengths between RG1 and B850 molecules. The present study reported a cascading mechanism for temperature regulating the energy transfers in LH2 of purple bacteria.
    Language English
    Publishing date 2021-10-04
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 2711776-5
    ISSN 2296-2646
    ISSN 2296-2646
    DOI 10.3389/fchem.2021.764107
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  6. Article ; Online: Bridging Carotenoid-to-Bacteriochlorophyll Energy Transfer of Purple Bacteria LH2 With Temperature Variations

    Ruichao Mao / Xiaocong Wang / Jun Gao

    Frontiers in Chemistry, Vol

    Insights From Conformational Changes

    2021  Volume 9

    Abstract: Photosynthesis is a key process for converting light energy into chemical energy and providing food for lives on Earth. Understanding the mechanism for the energy transfers could provide insights into regulating energy transfers in photosynthesis and ... ...

    Abstract Photosynthesis is a key process for converting light energy into chemical energy and providing food for lives on Earth. Understanding the mechanism for the energy transfers could provide insights into regulating energy transfers in photosynthesis and designing artificial photosynthesis systems. Many efforts have been devoted to exploring the mechanism of temperature variations affecting the excitonic properties of LH2. In this study, we performed all-atom molecular dynamics (MD) simulations and quantum mechanics calculations for LH2 complex from purple bacteria along with its membrane environment under three typical temperatures: 270, 300, and 330 K. The structural analysis from validated MD simulations showed that the higher temperature impaired interactions at N-terminus of both α and β polypeptide helices and led to the dissociation of this hetero polypeptide dimer. Rhodopin-β-D-glucosides (RG1) moved centripetally with α polypeptide helices when temperature increased and enlarged their distances with bacteriochlorophylls molecules that have the absorption peak at 850 nm (B850), which resulted in reducing the coupling strengths between RG1 and B850 molecules. The present study reported a cascading mechanism for temperature regulating the energy transfers in LH2 of purple bacteria.
    Keywords photosynthesis ; light-harvesting complex 2 ; molecular dynamics simulation ; energy transfer ; temperature effect ; Chemistry ; QD1-999
    Subject code 541
    Language English
    Publishing date 2021-10-01T00:00:00Z
    Publisher Frontiers Media S.A.
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  7. Article ; Online: Antiviral drug design based on the opening mechanism of spike glycoprotein in SARS-CoV-2.

    Mao, Ruichao / Bie, Lihua / Xu, Maofeng / Wang, Xiaocong / Gao, Jun

    Physical chemistry chemical physics : PCCP

    2021  Volume 23, Issue 22, Page(s) 12549–12558

    Abstract: The novel severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) enters the host cell after the receptor binding domain (RBD) of the virus spike (S) glycoprotein binds to the human angiotensin-converting enzyme 2 (hACE2). This binding requires the ... ...

    Abstract The novel severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) enters the host cell after the receptor binding domain (RBD) of the virus spike (S) glycoprotein binds to the human angiotensin-converting enzyme 2 (hACE2). This binding requires the RBD to undergo a conformational change from a closed to an open state. In the present study, a key pair of salt bridges formed by the side chains of K537 and E619, residues at the interfaces of SD1 and SD2, respectively, was identified to promote the opening of the RBD. Mutations of K537Q and E619D reduced their side chain lengths and eliminated this pair of salt bridges; as a result, the opening of the RBD was not observed in the MD simulations. Thus, blocking the formation of this pair of salt bridges is a promising approach for treating novel coronavirus disease 2019 (COVID-19). FDA approved drug molecules were screened by their capabilities of blocking the formation of the key pair of salt bridges, achieved by their positional stabilities in the cavity containing the side chains of K537 and E619 formed in the interface between SD1 and SD2. Simeprevir, imatinib, and naldemedine were identified to possess the desired capability with the most favorable interaction energies.
    MeSH term(s) Antiviral Agents/chemistry ; Antiviral Agents/pharmacology ; Drug Design ; Drug Evaluation, Preclinical ; Humans ; Imatinib Mesylate/chemistry ; Imatinib Mesylate/pharmacology ; Molecular Docking Simulation ; Naltrexone/analogs & derivatives ; Naltrexone/chemistry ; Naltrexone/pharmacology ; Protein Domains/drug effects ; SARS-CoV-2/chemistry ; SARS-CoV-2/drug effects ; Simeprevir/chemistry ; Simeprevir/pharmacology ; Spike Glycoprotein, Coronavirus/antagonists & inhibitors ; Spike Glycoprotein, Coronavirus/chemistry ; Spike Glycoprotein, Coronavirus/metabolism
    Chemical Substances Antiviral Agents ; Spike Glycoprotein, Coronavirus ; spike protein, SARS-CoV-2 ; naldemedine (03KSI6WLXH) ; Naltrexone (5S6W795CQM) ; Imatinib Mesylate (8A1O1M485B) ; Simeprevir (9WS5RD66HZ)
    Language English
    Publishing date 2021-05-13
    Publishing country England
    Document type Journal Article
    ZDB-ID 1476244-4
    ISSN 1463-9084 ; 1463-9076
    ISSN (online) 1463-9084
    ISSN 1463-9076
    DOI 10.1039/d1cp01045j
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  8. Article ; Online: Sulfur Compensation: A Promising Strategy against Capacity Decay in Li-S Batteries.

    Zhang, Binbin / Lu, Ruichao / Cheng, Yueli / Amin, Kamran / Mao, Lijuan / Wei, Zhixiang

    ACS applied materials & interfaces

    2021  Volume 13, Issue 49, Page(s) 58771–58780

    Abstract: Drastic capacity decay as a result of active sulfur loss caused by the severe shuttle effect of dissolved polysulfides is the main obstacle in the commercial application of Li-S batteries. Various methods have been developed to suppress the active sulfur ...

    Abstract Drastic capacity decay as a result of active sulfur loss caused by the severe shuttle effect of dissolved polysulfides is the main obstacle in the commercial application of Li-S batteries. Various methods have been developed to suppress the active sulfur loss, but the results are far from ideal. Herein, we propose a facile sulfur compensation strategy to improve the cyclic stability of Li-S batteries. The strategy is to compensate sulfur to the cathode by chemical reactions between additional sulfur and lithium polysulfides diffusing away from the cathode. The compensatory sulfur can effectively mitigate the loss of active sulfur in the cathode side caused by the shuttle effect and thus maintain the high capacity of the battery during charging and discharging for long life cycle assessments. Using this strategy, the specific capacity of the assembled Li-S batteries was maintained at >700 mA h g
    Language English
    Publishing date 2021-11-30
    Publishing country United States
    Document type Journal Article
    ISSN 1944-8252
    ISSN (online) 1944-8252
    DOI 10.1021/acsami.1c19598
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  9. Article: Sulfur Compensation: A Promising Strategy against Capacity Decay in Li–S Batteries

    Zhang, Binbin / Lu, Ruichao / Cheng, Yueli / Amin, Kamran / Mao, Lijuan / Wei, Zhixiang

    ACS applied materials & interfaces. 2021 Nov. 30, v. 13, no. 49

    2021  

    Abstract: Drastic capacity decay as a result of active sulfur loss caused by the severe shuttle effect of dissolved polysulfides is the main obstacle in the commercial application of Li–S batteries. Various methods have been developed to suppress the active sulfur ...

    Abstract Drastic capacity decay as a result of active sulfur loss caused by the severe shuttle effect of dissolved polysulfides is the main obstacle in the commercial application of Li–S batteries. Various methods have been developed to suppress the active sulfur loss, but the results are far from ideal. Herein, we propose a facile sulfur compensation strategy to improve the cyclic stability of Li–S batteries. The strategy is to compensate sulfur to the cathode by chemical reactions between additional sulfur and lithium polysulfides diffusing away from the cathode. The compensatory sulfur can effectively mitigate the loss of active sulfur in the cathode side caused by the shuttle effect and thus maintain the high capacity of the battery during charging and discharging for long life cycle assessments. Using this strategy, the specific capacity of the assembled Li–S batteries was maintained at >700 mA h g–¹ for more than 500 cycles at 1 C and >1000 mA h g–¹ for ∼100 cycles at 0.1 C, while the capacity of control batteries rapidly decreased to <200 mA h g–¹ under the same conditions.
    Keywords cathodes ; lithium ; sulfur
    Language English
    Dates of publication 2021-1130
    Size p. 58771-58780.
    Publishing place American Chemical Society
    Document type Article
    ISSN 1944-8252
    DOI 10.1021/acsami.1c19598
    Database NAL-Catalogue (AGRICOLA)

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  10. Article: Dual-regulation of ions/electrons in a 3D Cu–CuₓO host to guide uniform lithium growth for high-performance lithium metal anodes

    Lu, Ruichao / Zhang, Binbin / Cheng, Yueli / Amin, Kamran / Yang, Chen / Zhou, Qiaoyang / Mao, Lijuan / Wei, Zhixiang

    Journal of materials chemistry A. 2021 Apr. 28, v. 9, no. 16

    2021  

    Abstract: Three-dimensional (3D) current collectors have shown great potential in realizing practical Li metal anodes for next-generation high-energy battery systems. However, 3D current collectors suffer from a common phenomenon of preferential Li accumulation on ...

    Abstract Three-dimensional (3D) current collectors have shown great potential in realizing practical Li metal anodes for next-generation high-energy battery systems. However, 3D current collectors suffer from a common phenomenon of preferential Li accumulation on the top surface due to lack of regulation to Li-ion transport. This study achieves dual-regulation of ions/electrons in a 3D Cu–CuₓO host by porous CuₓO nanowires vertically aligned on the skeleton of commercially available Cu foam, whereby Li is guided to nucleate and grow uniformly throughout the electrode rather than deposit on the top surface. The porous CuₓO nanowires not only contribute to uniform distribution of Li-ion flux, but also lead to a uniform electron transport pathway. Moreover, the lithiophilic Cu–CuₓO host can induce uniform Li deposition along the nanowires without growth of Li dendrites. As a result, the Cu–CuₓO current collector displays ultrahigh coulombic efficiency (99.5% over 350 cycles), a long lifespan (>1800 h), and excellent rate performance, which makes it a promising anode for rechargeable Li-based batteries.
    Keywords anodes ; batteries ; electron transfer ; foams ; lithium ; longevity ; nanowires ; skeleton
    Language English
    Dates of publication 2021-0428
    Size p. 10393-10403.
    Publishing place The Royal Society of Chemistry
    Document type Article
    Note NAL-AP-2-clean
    ZDB-ID 2702232-8
    ISSN 2050-7496 ; 2050-7488
    ISSN (online) 2050-7496
    ISSN 2050-7488
    DOI 10.1039/d1ta01150b
    Database NAL-Catalogue (AGRICOLA)

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