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Showing papers by "Wei Wang published in 2021"


Journal ArticleDOI
TL;DR: Cancer-associated fibroblasts (CAFs), a stromal cell population with cell-of-origin, phenotypic and functional heterogeneity, are the most essential components of the tumor microenvironment (TME). Through multiple pathways, activated CAFs can promote tumor growth, angiogenesis, invasion and metastasis, along with extracellular matrix remodeling and even chemoresistance.
Abstract: Cancer-associated fibroblasts (CAFs), a stromal cell population with cell-of-origin, phenotypic and functional heterogeneity, are the most essential components of the tumor microenvironment (TME). Through multiple pathways, activated CAFs can promote tumor growth, angiogenesis, invasion and metastasis, along with extracellular matrix (ECM) remodeling and even chemoresistance. Numerous previous studies have confirmed the critical role of the interaction between CAFs and tumor cells in tumorigenesis and development. However, recently, the mutual effects of CAFs and the tumor immune microenvironment (TIME) have been identified as another key factor in promoting tumor progression. The TIME mainly consists of distinct immune cell populations in tumor islets and is highly associated with the antitumor immunological state in the TME. CAFs interact with tumor-infiltrating immune cells as well as other immune components within the TIME via the secretion of various cytokines, growth factors, chemokines, exosomes and other effector molecules, consequently shaping an immunosuppressive TME that enables cancer cells to evade surveillance of the immune system. In-depth studies of CAFs and immune microenvironment interactions, particularly the complicated mechanisms connecting CAFs with immune cells, might provide novel strategies for subsequent targeted immunotherapies. Herein, we shed light on recent advances regarding the direct and indirect crosstalk between CAFs and infiltrating immune cells and further summarize the possible immunoinhibitory mechanisms induced by CAFs in the TME. In addition, we present current related CAF-targeting immunotherapies and briefly describe some future perspectives on CAF research in the end.

385 citations


Journal ArticleDOI
TL;DR: A dual-branch combination network for COVID-19 diagnosis that can simultaneously achieve individual-level classification and lesion segmentation and good interpretability on the loci of infection compared to other deep models due to its classification guided by high-level semantic information.

115 citations


Journal ArticleDOI
Ning Li1, Wenyang Jiang1, Wei Wang1, Rui Xiong1, Xiaojing Wu1, Qing Geng1 
TL;DR: Ferroptosis is a new form of regulated cell death (RCD) driven by iron-dependent lipid peroxidation, which is morphologically and mechanistically distinct from other forms of RCD including apoptosis, autophagic cell death, pyroptotic and necroptosis as mentioned in this paper.

80 citations


Journal ArticleDOI
TL;DR: A landfill investigation on the aging characteristics of Bio and LDPE plastic films in maize field, and the effects on soil aggregate composition and carbon & nitrogen stocks, identified the fate of plastic film residues in agroecosystems and revealed the serious deficiencies of Bio plastic film.

58 citations


Journal ArticleDOI
TL;DR: LDPE residues affected soil properties and productivity partly lower than Bio ones did, but the negative effects of them were similar in the maize field, and increased residues improved soil nitrogen level and lowered the C/N ratio significantly.

55 citations


Journal ArticleDOI
TL;DR: In this article, qRT-PCR was applied to determine the expression of circRNAs, miRNAs and mRNAs in pancreatic ductal adenocarcinoma (PDAC) cells and tissues.
Abstract: Background Extensive studies have demonstrated the pivotal roles of circular RNAs (circRNAs) in the occurrence and development of different human cancers. However, the expression and regulatory roles of circRNAs in pancreatic ductal adenocarcinoma (PDAC) are unclear. Methods CircEYA3 was explored based on Gene Expression Omnibus (GEO) dataset analysis. qRT-PCR was applied to determine the expression of circRNAs, miRNAs and mRNAs in PDAC cells and tissues. The biological roles of circEYA3 in vitro and in vivo were determined by performing a series of functional experiments. Further, dual luciferase reporter, fluorescence in situ hybridization (FISH), RNA pull-down assays, and RNA immunoprecipitation (RIP) assays were used to confirm the interaction of circEYA3 with miR-1294. Results CircEYA3 was elevated in PDAC tissues and cells, and a higher level of circEYA3 was significantly associated with a poorer prognosis in patients with PDAC. Functionally, circEYA3 increased energy production via ATP synthesis to promote PDAC progression in vitro and in vivo. Mechanistically, circEYA3 functions as an endogenous miR-1294 sponge to elevate c-Myc expression, thus exerting its oncogenic functions. Conclusion CircEYA3 promotes the progression of PDAC through the miR-1294/c-Myc signalling axis, and circEYA3 may be an efficient molecular therapeutic target in PDAC.

41 citations


Journal ArticleDOI
Bohao Liu1, Ruyuan He1, Lin Zhang1, Bo Hao1, Wenyang Jiang1, Wei Wang1, Qing Geng1 
TL;DR: In this article, a review summarizes the relationship among inflammatory caspases, pyroptosis and acute lung injury and provides general directions and strategies to conduct further research and provide general direction and strategies for conducting further research.
Abstract: Acute lung injury (ALI), a critical respiratory disorder that causes diffuse alveolar injury leads to high mortality rates with no effective treatment. ALI is characterized by varying degrees of ventilation/perfusion mismatch, severe hypoxemia, and poor pulmonary compliance. The diffuse injury to cells is one of most important pathological characteristics of ALI. Pyroptosis is a form of programmed cell death distinguished from apoptosis induced by inflammatory caspases, which can release inflammatory cytokines to clear cells infected by pathogens and promote monocytes to reassemble at the site of injury. And pyroptosis not only promotes inflammation in certain cell types, but also regulates many downstream pathways to perform different functions. There is increasing evidence that pyroptosis and its related inflammatory caspases play an important role in the development of acute lung injury. The main modes of activation of pyroptosis is not consistent among different types of cells in lung tissue. Meanwhile, inhibition of inflammasome, the key to initiating pyroptosis is currently the main way to treat acute lung injury. The review summarizes the relationship among inflammatory caspases, pyroptosis and acute lung injury and provides general directions and strategies to conduct further research.

35 citations


Journal ArticleDOI
TL;DR: In this article, the microscopic parameters of each model were calculated by density functional theory (DFT), and the elementary reaction pathways and thermodynamic parameters of hydroxyl groups were explored, and the results of intrinsic reaction coordinate (IRC) indicated that hydrogen captured by oxygen is endothermic, while the ·OH free radical capturing hydrogen is exothermic.

34 citations


Journal ArticleDOI
TL;DR: The results show that both CACC penetration rate and length of diverge influence areas exert considerable influence on road capacity and traffic safety, and the capacity will peak after an initial decrease as the C ACC penetration rate increases.
Abstract: The primary objective of this study is to evaluate how intelligent vehicles equipped with cooperative adaptive cruise control (CACC) improve freeway efficiency and safety at an off-ramp bottleneck....

33 citations


Journal ArticleDOI
TL;DR: This catalyst, used for the first time for pyrolysis of lignocellulosic biomass, is proposed as a tool to reduce coke agglomeration and increase hydrocarbon yields and characterization and catalytic testing results suggest that the digestion temperature plays a more important role in the catalyst synthesis than the crystallization temperature.

31 citations


Journal ArticleDOI
TL;DR: The China Geochemical Baselines (CGB) project applied standardized methods to create a geochemical dataset that recorded the concentration of 76 elements, including selenium, in the pedosphere of mainland China as mentioned in this paper.

Journal ArticleDOI
TL;DR: In this article, a modified split Hopkinson pressure bar (SHPB) system is used to test notched semi-circular bend (NSCB) specimens to determine the influence of bedding planes on pure mode I and mixed-mode I-II dynamic fracture toughness and crack propagation characteristics of coal.
Abstract: To determine the influence of bedding planes on pure mode I and mixed-mode I–II dynamic fracture toughness (DFT) and crack propagation characteristics of coal, a modified split Hopkinson pressure bar (SHPB) system is used to test notched semi-circular bend (NSCB) specimens. The DFT is calculated by the finite element code Abaqus. Two strain gauges are used to measure the crack propagation velocity and the crack propagation path is recorded by a high-speed digital camera. The results show that bedding planes have significant influences on the effective DFT and crack propagation characteristics of coal. As the bedding-plane angles increase (meaning the geometric positional relationship of the loading direction and the bedding-plane direction transforms from perpendicular to parallel), the effective DFT and peak force decrease. The bedding planes affect the crack initiation direction, and the crack propagation path is jointly determined by the direction of maximum principal stress and the bedding planes. For pure mode I, the crack propagation velocities rise with the increase of bedding-plane angles. However, for mixed-mode I–II, the largest velocity is at the bedding-plane angle of 45°. Moreover, the largest loading velocities at the linear stage of the loading history all occur at 45° and decrease rapidly thereafter.

Journal ArticleDOI
TL;DR: A novel MIMO-SAR imaging scheme based on an advanced radar wave form, namely, segmented-phase-code (SPC) waveform, is proposed, which relieves the short-term shift-orthogonality condition of transmitted waveforms without losing the imaging performance, which extends the optional waveform space.
Abstract: The echo separation issue associated with different transmit antennas is the most technical challenge in realizing the multiple-input multiple-output (MIMO) synthetic aperture radar (SAR) system. In this article, a novel MIMO-SAR imaging scheme based on an advanced radar waveform, namely, segmented-phase-code (SPC) waveform, is proposed. Compared with the state-of-the-art short-term shift-orthogonal (STSO) waveform beamforming schemes, this scheme relieves the short-term shift-orthogonality condition of transmitted waveforms without losing the imaging performance, which extends the optional waveform space. In this scheme, the separation of the echoes from close arrival angles is ensured by a simple time-shift weighting processing. Furthermore, a range bandpass filter bank and the digital beamforming (DBF) technique are employed to ensure that the echoes from far arrival angles are separable. Finally, detailed simulation experiments are performed to verify the feasibility of the proposed scheme, and in-depth discussions of different waveforms and MIMO-SAR imaging schemes are presented.

Journal ArticleDOI
TL;DR: Wang et al. as mentioned in this paper presented a spatio-temporal approach to measuring the eco-environmental impacts of dams and its long-term changes, and developed a new metric, the dam ecoenvironmental effect index (DEEI), that quickly identifies the environmental impacts on dams over 36 years.

Journal ArticleDOI
TL;DR: In this paper, the authors showed that in the absence of a zygote and embryo, endosperm initiation, syncytium formation, free nuclear cellularization, and degeneration occurred as in the wild type in terms of the cytological process and time course.
Abstract: The seeds of flowering plants contain three genetically distinct structures: the embryo, endosperm, and seed coat. The embryo and endosperm need to interact and exchange signals to ensure coordinated growth. Accumulating evidence has confirmed that embryo growth is supported by the nourishing endosperm and regulated by signals originating from the endosperm. Available data also support that endosperm development requires communication with the embryo. Here, using single-fertilization mutants, Arabidopsis thaliana dmp8 dmp9 and gex2, we demonstrate that in the absence of a zygote and embryo, endosperm initiation, syncytium formation, free nuclear cellularization, and endosperm degeneration occur as in the wild type in terms of the cytological process and time course. Although rapid embryo expansion accelerates endosperm breakdown, our findings strongly suggest that endosperm development is an autonomously organized process, independent of egg cell fertilization and embryo-endosperm communication. This work confirms both the altruistic and self-directed nature of the endosperm during coordinated embryo-endosperm development. Our findings provide insights into the intricate interaction between the two fertilization products and will help to distinguish the physiological roles of the signaling between endosperm and embryo. These findings also open new avenues in agro-biotechnology for crop improvement.

Journal ArticleDOI
TL;DR: Wang et al. as discussed by the authors analyzed 456 thin mid-level cloud layers based on two-year polarization lidar measurements in Wuhan (30.53°N, 114.37°E), China.

Journal ArticleDOI
TL;DR: Wang et al. as discussed by the authors showed that the median Cr value (baseline) of China is 50μg/g, and the ultramafic and mafic rocks respectively have median Cr values of 1609 and 129 µm/g based on 52 and 551 samples, much higher than those in intermediate rocks (47 µm+g on 991 samples) and felsic rocks (7.0 µm−g on 2558 samples).

Journal ArticleDOI
TL;DR: In this paper, a 16-channel in elevation airborne X-band digital beamforming (DBF)-SAR system with 500-MHz bandwidth is presented as a test bed to provide the technical reserves and support for a future spaceborne DBF-sAR system in China.
Abstract: In the Earth observation mission of the synthetic aperture radar (SAR), wide swath can be used to complete global monitoring in a short time and high resolution can provide rich detailed information about the feature space and prominent structure and texture. However, the traditional single-channel classical SAR system cannot meet high-resolution and wide-swath (HRWS) imaging demand due to the constraint of minimum antenna area. Fortunately, this fundamental limitation can be overcome by using multiple receive subapertures in combination with advanced digital beamforming (DBF) technique. DBF in elevation can provide high gain and better system performance and has recently gained much attention in the field of SAR imaging. This article presents a 16-channel in elevation airborne X-band DBF-SAR system with 500-MHz bandwidth, characterized by high speed data acquisition and storage, as a test bed to provide the technical reserves and support for a future spaceborne DBF-SAR system in China. The hardware configuration of this system is designed according to a realistic flight mission. To verify the feasibility and operability of this advanced 16-channel DBF-SAR system, an outfield airborne flight experiment was successfully conducted in eastern Guangdong Province in November 2019. Meanwhile, considering the inevitable channel mismatch from airborne system, a precise strategy as well as the underlying signal processing is proposed to process the experiment data. In addition to the channel mismatch due to the topographic height, the Scan-On-Receive (SCORE) pattern loss (SPL) is also an inherent factor, which will deteriorate the output SNR in final SAR images. Therefore, this article also implements a quantitative assessment of SPL combined with the practical flight parameters and the real airborne data. Finally, the corresponding processing results are presented and analyzed in detail. The practical SNR improvement of 11.23 dB emphasize that DBF technology can significantly improve the quality of SAR images and will make an essential contribution to next generation of HRWS technology for environment monitoring.

Journal ArticleDOI
TL;DR: Wang et al. as mentioned in this paper used a space-time LME (STLME) model to produce an hourly PM2.5 map for the Beijing-Tianjin-Hebei region on the basis of advanced satellite-derived aerosol retrievals.

Journal ArticleDOI
TL;DR: The role of intra-flagellar transport (IFT) in the regulation of cilia length is discussed in this article, which traffics protein cargo bidirectionally along a microtubular axoneme.
Abstract: Primary cilia are small, antenna-like organelles that detect and transduce chemical and mechanical cues in the extracellular environment, regulating cell behavior and, in turn, tissue development and homeostasis. Primary cilia are assembled via intraflagellar transport (IFT), which traffics protein cargo bidirectionally along a microtubular axoneme. Ranging from 1 to 10 μm long, these organelles typically reach a characteristic length dependent on cell type, likely for optimum fulfillment of their specific roles. The importance of an optimal cilia length is underscored by the findings that perturbation of cilia length can be observed in a number of cilia-related diseases. Thus, elucidating mechanisms of cilia length regulation is important for understanding the pathobiology of ciliary diseases. Since cilia assembly/disassembly regulate cilia length, we review the roles of IFT in processes that affect cilia assembly/disassembly, including ciliary transport of structural and membrane proteins, ectocytosis, and tubulin posttranslational modification. Additionally, since the environment of a cell influences cilia length, we also review the various stimuli encountered by renal epithelia in healthy and diseased states that alter cilia length and IFT.

Journal ArticleDOI
TL;DR: In this paper, two types of low-cost and portable smartphone-based devices used for fluorescence spots brightness and size dual-mode detection of Cr(VI) were constructed with the aid of the 3D printing, which avoids the effect of ambient light and maintains a fixed position of the phone camera relative to the samples.

Journal ArticleDOI
TL;DR: In this article, a high-throughput screening of a botanical drug library was performed against Lassa entry using a pseudotype virus bearing the LASV envelope glycoprotein complex (GPC).
Abstract: Lassa virus (LASV) belongs to the Old World Mammarenavirus genus (family Arenaviridae) At present, there are no approved drugs or vaccines specific for LASV In this study, high-throughput screening of a botanical drug library was performed against LASV entry using a pseudotype virus bearing the LASV envelope glycoprotein complex (GPC) Two hit compounds, bergamottin and casticin, were identified as micromolar range inhibitors of LASV entry A mechanistic study revealed that casticin inhibited LASV entry by blocking low pH-induced membrane fusion Analysis of adaptive mutants demonstrated that the F446L mutation, located in the transmembrane domain of GP2, conferred resistance to casticin Furthermore, casticin antiviral activity extends to the New World (NW) pathogenic mammarenaviruses, and mutation of the conserved F446 also conferred resistance to casticin in these viruses Unlike casticin, bergamottin showed little effect on LASV GPC-mediated membrane fusion, instead inhibiting LASV entry by blocking endocytic trafficking Notably, both compounds showed inhibitory effects on authentic lymphocytic choriomeningitis virus Our study shows that both casticin and bergamottin are candidates for LASV therapy and that the conserved F446 in LASV GPC is important in drug resistance in mammarenavirusesIMPORTANCE: Currently, there is no approved therapy to treat Lassa fever (LASF) Our goal was to identify potential candidate molecules for LASF therapy Herein, we screened a botanical drug library and identified two compounds, casticin and bergamottin, that inhibited LASV entry via different mechanisms

Journal ArticleDOI
TL;DR: In this article, structural variations in ridge-furrow unit size and its ratio can result in drastic fluctuation of soil hydrothermal status, and thereby affect water use and yield formation in dryland crops.

Journal ArticleDOI
Zhichao Feng1, Huafei Zhao1, Shiwei Guan1, Wei Wang1, Pengfei Rong1 
TL;DR: In this article, a meta-analysis was performed to compare the performance of ECA-MRI and EOB-MRI for the diagnosis of hepatocellular carcinoma (HCC) in patients with chronic liver diseases.
Abstract: BACKGROUND & AIMS Magnetic resonance imaging (MRI) is the first-line tool for the noninvasive diagnosis of hepatocellular carcinoma (HCC) in patients with chronic liver diseases. We performed a meta-analysis to compare the performance of MRI using extracellular contrast agents (ECA-MRI) with that using gadoxetic acid (EOB-MRI) for diagnosing HCC. METHODS We searched multiple databases for studies comparing the diagnostic performance of ECA-MRI with that of EOB-MRI in patients with suspected HCC until 31 May 2020. The bivariate random-effects model was used to pool the performance and further subgroup analysis was performed. RESULTS Eight studies were included evaluating a total of 1002 patients. ECA-MRI revealed significantly higher per-lesion sensitivity in the diagnosis of HCC than EOB-MRI did (0.76 vs 0.63, P = .002). For modified EOB-MRI (mEOB-MRI) using extended washout to the transitional phase (TP) or hepatobiliary phase (HBP), the sensitivity increased compared with that of EOB-MRI using restrictive washout in the portal venous phase (PVP) (0.74 vs 0.63, P = .07). No significant difference among the specificities of ECA-MRI, EOB-MRI, and mEOB-MRI (0.96, 0.98, and 0.93, respectively) was found. The sensitivity for lesions < 20 mm was significantly lower than that for lesions ≥ 20mm (0.66 vs 0.87, P = .01) only for ECA-MRI, which achieved higher sensitivity in Asian patients or with a 3.0 T scanner. CONCLUSIONS ECA-MRI outperforms EOB-MRI in per-lesion sensitivity for diagnosing HCC, whereas mEOB-MRI shows a trend towards improved sensitivity compared with EOB-MRI with slightly decreased specificity. Registration: Prospero CRD42020189680.

Journal ArticleDOI
Rui Gong1, Zhi-Qiang Li1, Kai Fu1, Chao Ma1, Wei Wang1, Jincao Chen1 
TL;DR: In this article, the expression of lncRNA plasmacytoma variant translocation 1 (PVT1) and miR-365 in glioma tissues and cell lines was analyzed.
Abstract: Long non-coding RNA (lncRNA) are a class of non-coding RNAs demonstrated to play pivotal roles in regulating tumor progression. Therefore, deciphering the regulatory role of lncRNA in the development of glioma may offer a promising therapeutic target for treatment of glioma. We performed RT-qPCR analysis on the expression of lncRNA plasmacytoma variant translocation 1 (PVT1) and miR-365 in glioma tissues and cell lines. Cell proliferation and viability was assessed with CCK8 assay. Cell migration was assessed by wound healing assay. Transwell assay was used to assess cell invasion capacity. Expression of CD133+ cells was detected by flow cytometry. Western blot assay was used to detection the expression of ELF4 and stemness-related protein SOX2, Oct4 and Nanog. Bioinformatics and dual-luciferase assay were used to predict and validate the interaction between PVT1 and miR-365. Elevated PVT1 expression was observed in glioma tissues and cells. Knockdown of PVT1 and overexpression of miR-365 inhibited proliferation, migration, invasion and promoted stemness and Temozolomide (TMZ) resistance of glioma cells. PVT1 regulated ELF4 expression by competitively binds to miR-365. PVT1 regulated the stemness and sensitivity of TMZ of glioma cells through miR-365/ELF4/ SOX2 axis. This study identified that PVT1 promoted glioma stemness through miR-365/ELF4/SOX2 axis.

Journal ArticleDOI
01 Jun 2021-Fuel
TL;DR: The results prove that terahertz dielectric constant spectrum, combined with machine learning algorithms, would be a promising technique to monitor coal spontaneous combustion with high efficiency.

Journal ArticleDOI
TL;DR: In this paper, a Bayesian binary logistic model was developed to identify the significant factors associated with the intercity travel mode competition and evaluate their dynamic effects across the travel distance.
Abstract: The objective of this paper is to explore the effects of the influencing factors on the intercity travel mode competition and evaluate their dynamic effects across the travel distance. Passengers’ activity data over the whole process of intercity travel were collected for analysis. A Bayesian binary logistic model was developed to identify the significant factors associated with the intercity travel mode competition. An elasticity analysis was applied to quantitatively analyze the dynamic effects of the significant factors on the intercity travel mode competition. The Bayesian binary logistic models results showed that factors such as the travel distance, intercity travel cost, intercity travel time, safety, comfort, punctuality, access time, and departure time have significant impacts on the intercity travel mode competition. Moreover, the elasticity analysis results showed that the elasticity of the factors varies across the travel distance, and each factor has a heterogeneous effect on the travel mode market share across the travel distance. These findings can help in the implementation of more effective management strategies for intercity travel mode planning.

Journal ArticleDOI
TL;DR: This paper proposes a mobile IAQ sensing using an automated robot equipped with one LIDAR and one CO2 sensor, to enable the prompt detection and positioning of contaminant sources (a CO2 contaminant source).

Journal ArticleDOI
12 Jan 2021
TL;DR: In this paper, the adsorption characteristics of coal with different metamorphisms under the binary component system (CO2 and N2) were explored by experiments and simulations at 298 K and 1000 kPa.
Abstract: At present, there is little research on the multicomponent gas adsorption characteristics of coal with different metamorphisms. In this study, DH (low metamorphism), FGZ (medium metamorphism), and DSC (high metamorphism) coal samples were selected as the microscopic research objects, and the molecular models of them were constructed by means of elemental analysis, 13C NMR, and X-ray. The adsorption characteristics of coal with different metamorphisms under the binary component system (CO2 and N2) were explored by experiments and simulations at 298 K and 1000 kPa. The results showed that in the binary component system gas environment, the adsorption strength of CO2 is stronger than that of N2. DH has the highest isosteric heat of adsorption, and the adsorption strengths of CO2 and N2 is stronger than that for FGZ and DSC. The adsorption amounts of CO2 and N2 by three coal molecules are ranked as DH > FGZ > DSC. The sequence of adsorption selectivity of CO2/N2 is DH > FGZ > DSC > 1, which demonstrates the stronger competitiveness of CO2 than N2. The adsorption selectivity of CO2/N2 for DH is stronger than that for DSC. However, with the increase of the CO2 component, the adsorption selectivity of CO2/N2 for DH has a great influence, while DSC is relatively stable. The simulation results display a good agreement with the experimental results. The research can improve the accuracy and efficiency of inert injection measures and has guiding significance for the prevention and control of coal spontaneous combustion accidents by inert injection.

Journal ArticleDOI
TL;DR: In this article, the mechanism of gas adsorption by OCFGs was studied by grand canonical Monte Carlo (GCMC) and density functional theory (DFT), and the results can be used for reference in the prevention and control of coal and gas outburst.
Abstract: In view of the frequent occurrence of gas accidents in coal mines, the mechanism of oxygen-containing functional groups (OCFGs) in Danhou lignite adsorbing gas was studied by experiment and simulation. Elemental analysis, X-ray photoelectron spectroscopy (XPS), solid-state 13C nuclear magnetic resonance spectroscopy (13C-NMR), and adsorption experiment of CH4 were applied to establish the macromolecular model of Danhou lignite. Then, molecular mechanics (MM) and molecular dynamics (MD) were utilized to optimize the coal macromolecular model, and the density of coal was determined via adding periodic boundary conditions. The mechanism of gas adsorption by OCFGs was studied by grand canonical Monte Carlo (GCMC) and density functional theory (DFT). The results showed that the aromatic structures mostly exist in the form of pyrenes; the structure of aliphatic carbons are mostly methylene and methine groups; the alkanes are mostly long chains; oxygen atoms are mainly in the form of hydroxyl groups and ether groups; nitrogen atoms are mainly in the form of pyridines; and the density of Danhou lignite is 1.25 g/cm3. The isotherm adsorption curve and Langmuir adsorption curve have a good fit, a single coal molecule reaches saturation after absorbing four CH4 molecules, and the error between experiment and simulation is small. The results of DFT calculation showed that the adsorption of CH4 by OCFGs is affected by the adsorption positions and adsorption directions. Due to CH4 molecules are affected by different electrostatic forces, the adsorption capacities of OCFGs are different, and the order is carbonyl groups > ether bonds > hydroxyl groups > carboxyl groups. The results can be used for reference in the prevention and control of coal and gas outburst.