COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
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2023
·
IF 5.2
Yujiao Yan,Jun Li,Ying Huang,Litao Ma,Delian Yang,Haiqin Wan,Shenwen Fang,Yi Xiao,Ming Duan,Yan Xiong
In this work, the adsorption performance of tween surfactant (tween 20, tween 60 and tween 80) on asphaltene surface was investigated by both experimental and calculation methods. For experimental investigation, dual polarization interferometry (DPI) technique was utilized for in-situ measuring the adsorption mass and thickness on natural asphaltene surface. The thermodynamics Langmuir fittings indicated the mono-layer of free molecular, semi-micelle and whole-micelle adsorption for low, middle and high surfactant concentrations, respectively. The kinetic normalization corrections indicated the maximum adsorption rate at 1/2 CMC with semi-micelle form for three surfactants. For calculation insight, molecular dynamics simulation (MDS) was used for analyzing the peak intensity and interaction energy between surfactant molecular and model asphaltene of C5Pe. The RDF fitting revealed the interaction positions from 4.37 Å to 8.69 Å and the COMPASS force field showed the interaction energies from − 45.41 to − 36.34 Kcal/mol for three different surfactant-asphaltene pairs. Combined with experimental and calculation results, this work reveals the interaction forms and interaction processes between surfactant and asphaltene. Based on the mechanism analysis, tween 20 was revealed to show the most excellent interaction performance with asphaltene and can be used as potential flooding reagent for enhanced oil recovery. The results indicated that the proposed method can provide a deep insight into the interfacial behavior of surfactants at oil surface, which is of great significance in oilfield chemical development and enhanced oil recovery.
研究领域:
石油工程
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化学工程
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计算化学
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DOI
高影响因子
MOLECULES
·
2021
·Vol. 26
·期 18
·5698
·
IF 4.412
Sennan Qiao,Hansi Zhang,Fei Sun,Zhenyan Jiang
Artemisinin (also known as Qinghaosu), an active component of the Qinghao extract, is widely used as antimalarial drug. Previous studies reveal that artemisinin and its derivatives also have effective anti-inflammatory and immunomodulatory properties, but the direct molecular target remains unknown. Recently, several reports mentioned that myeloid differentiation factor 2 (MD-2, also known as lymphocyte antigen 96) may be the endogenous target of artemisinin in the inhibition of lipopolysaccharide signaling. However, the exact interaction between artemisinin and MD-2 is still not fully understood. Here, experimental and computational methods were employed to elucidate the relationship between the artemisinin and its inhibition mechanism. Experimental results showed that artemether exhibit higher anti-inflammatory activity performance than artemisinin and artesunate. Molecular docking results showed that artemisinin, artesunate, and artemether had similar binding poses, and all complexes remained stable throughout the whole molecular dynamics simulations, whereas the binding of artemisinin and its derivatives to MD-2 decreased the TLR4(Toll-Like Receptor 4)/MD-2 stability. Moreover, artemether exhibited lower binding energy as compared to artemisinin and artesunate, which is in good agreement with the experimental results. Leu61, Leu78, and Ile117 are indeed key residues that contribute to the binding free energy. Binding free energy analysis further confirmed that hydrophobic interactions were critical to maintain the binding mode of artemisinin and its derivatives with MD-2.Keywords:molecular dynamics simulation;myeloid differentiation factor 2;artemisinin;anti-inflammatory;binding free energy
研究领域:
药理学
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免疫学
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分子生物学
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计算化学
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DOI
PubMed
高影响因子
TRIBOLOGY INTERNATIONAL
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2021
·
IF 4.872
Hongxiang Yu,Zhiwen Zheng,Haijie Chen,Dan Qiao,Dapeng Feng,Zhenbin Gong,Guojun Dong
The tribochemical reaction rate of multiply alkylated cyclopentane (MAC) was studied from the perspective of tribo-oxidation. The activation energy of MAC oxidation reaction and respective decrease of activation energy owing to catalysis from iron and Fe 3 O 4 were determined by means of auto-oxidative tests. The sum of the reduced activation energy due to iron and Fe 3 O 4 was less than that in tribological test, which highlighted the crucial role of shear stress in accelerating tribo-oxidation reaction. Additionally, the experimental process was replicated by utilizing reactive molecular dynamics (MD) simulations. The simulation results revealed the significance of shear stress in tribo-oxidation reaction and the catalytic mechanism of iron, Fe 3 O 4 , and shear stress for promoting oxidation reaction was interpreted.
研究领域:
摩擦学
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化学动力学
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材料科学
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DOI
高影响因子
MOLECULES
·
2025
·Vol. 30
·期 12
·2607
·
IF 4.6
Kaige Li,Wei Xia,John Z. H. Zhang
To address the surge inAspergillus fumigatusinfections among immunosuppressed patients and azole resistance, this study focused on developing novel inhibitors targeting dihydroorotate dehydrogenase (AfDHODH), a key enzyme in fungal pyrimidine synthesis. The three-dimensional structure of AfDHODH was constructed via homology modeling. Molecular docking, dynamics simulations, and binding free energy calculations systematically elucidated the mechanisms of existing inhibitors. Virtual screening against the ZINC20 and ChEMBL databases yielded 13 candidates, with two micromolar inhibitors (IC50< 100 μM) identified through in vitro assays. These inhibitors exhibited novel scaffold structures that were distinct from known DHODH inhibitors. The results validate the feasibility of homology modeling-guided antifungal discovery and these findings provide critical insights for the development of new antifungal agents.
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DOI
PubMed
高影响因子
MICROCHEMICAL JOURNAL
·
2025
·
IF 5.1
Qiaozhi Yang,Weiyun Chen,Jiaxin Shi,Xin Huang,Luwei Zhang,Yunhan Zhang,Yixuan Wang,Yudong Wu,Xin Li,Kebin Xu,Qi Wang
Myoglobin (Myo) is the earliest biomarker for the diagnosis of acute myocardial infarction (AMI). Sensitive and reliable Myo assays are essential for timely diagnosis of AMI. In this work, a label-free electrochemical immunosensor was prepared by modifying a glassy carbon electrode (GCE) with a nanocomposite material combining a two-dimensional metal-organic framework (Co-BDC,1,4-benzenedicarboxylate is abbreviated as BDC) hybridized with molybdenum disulfide (MD) nanosheets and loaded with gold nanoparticles (Au NPs). The Au/Co-BDC@MD-modified electrode exhibits good electrochemical properties and biocompatibility, contributing to excellent sensor performance. Under optimal conditions, the linear range of the proposed electrochemical sensor was from 10 fg/mL to 10 ng/mL with a limit of detection (LOD) of 10.03 fg/mL (S/N = 3). In addition, the sensor possessed good specificity, reproducibility and stability. Meanwhile, the amount of Myo in serum was detected with recoveries of 96.9–98.5 % (RSD, 0.31–1.02 %). Therefore, the constructed immunosensor is important for the sensitive and accurate detection of Myo and the early diagnosis of AMI.
研究领域:
电化学传感
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生物传感器
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纳米材料
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医学诊断
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心脏病学
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DOI
高影响因子
DESALINATION
·
2025
·
IF 9.8
Zhongsen Yan,Xiaocui Chen,Qizhen Yang,Shuhui Zhou,Gongduan Fan,Haiqing Chang,Kaiqin Xu,Fangshu Qu
Although Janus membranes have shown excellent anti-wetting and fouling-resistant properties in membrane distillation (MD), the associated heat and mass transfer mechanisms remain insufficiently understood, particularly concerning the trade-off between fouling resistance and permeate flux. In this study, a Janus membrane was fabricated by depositing a polyamide (PA) layer onto a polyvinylidene fluoride (PVDF) substrate to form a PA/PVDF composite. To elucidate the mass transfer behavior, an enhanced computational fluid dynamics (CFD) model, considering the effects of membrane material and surface temperature on evaporation enthalpy, was developed to simulate MD performance using both PA/PVDF and pristine PVDF membranes. When assuming a constant evaporation enthalpy of free water (FW) (2.44 MJ·kg −1 ), the modeled and experimental fluxes matched closely for the PVDF membrane, while a flux deviation exceeding 10 % was observed for the PA/PVDF membrane. Accounting for the membrane-specific evaporation enthalpy reduced the deviation to 0.59 %, emphasizing its critical role in flux prediction. These results highlight the importance of incorporating membrane-dependent thermodynamic properties to improve MD modeling accuracy and guide the rational design of Janus membranes.
研究领域:
化学工程
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膜科学
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热力学
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计算流体动力学
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DOI
高影响因子
ENERGY & FUELS
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2024
·
IF 5.2
Yuchuan Feng,Penghui Wang,Nana Wang,Xin Guo,Suxia Ma
Reactive force field molecular dynamics (ReaxFF MD) simulation and experiments were employed to deeply reveal the sintering mechanism of Fe2O3 particles during iron-based chemical looping combustion. The sintering process of Fe2O3 particles was simulated at different temperatures (973–1273 K). The results showed that the temperature increase has limited effect on the structure of Fe2O3 particles and slightly increases the atomic irregularity. The sintering process of Fe2O3 particles can be divided into three stages: the proximity phase, rapid formation, and slow growth of the sintering neck. The temperature increase significantly promotes the sintering process of Fe2O3 particles. The mean-square displacement and Arrhenius equations were used to study the atomic diffusion properties of Fe2O3 particles. The diffusion activation energy of surface atoms is lower than that of inner atoms, implying that the surface atoms have stronger diffusion ability. With the increase of temperature, more Fe atoms diffuse toward the interface of Fe2O3 particles. Increasing the temperature can accelerate the diffusion and enrichment of surface atoms, especially Fe, toward the sintering neck region, resulting in more serious sintering of Fe2O3 particles. ReaxFF MD simulation is in good agreement with the experimental results. Inhibiting the atomic diffusion is the key to improving the antisintering ability of Fe2O3 oxygen carriers.
研究领域:
化学工程
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材料科学
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DOI
高影响因子
APPLIED SURFACE SCIENCE
·
2024
·
IF 6.3
Bao Ren,Mingkang Xu,Jiaqiang Zhu,Zichang Xia,Chunfu Liu,Fanfei Min
The hydration characteristics of fine particles significantly influence the settling and dewatering of tailings. However, the current limited understanding of the micro-mechanisms governing the interactions between hydrophobic flocculants and fine particles hinders the optimization of tailings treatment technical. Through a combination of MD simulations, flocculation settling, and adsorption capacity analysis, the hydrophobic adsorption mechanism of P(AM-MAPTAC-TEMAc6) at the kaolinite/water interface was elucidated. Results suggested that hydrogen bonding and non-bond interactions synergistically drive the adsorption of P(AM-MAPTAC-TEMAc6) onto the kaolinite surface. As the mass concentration of P(AM-MAPTAC-TEMAc6) increased, the hydrophobic and associative interactions between the molecular chains enhanced the adsorption amount on kaolinite particles, leading to a notable decrease in the solution residual amount and the supernatant turbidity. P(AM-MAPTAC-TEMAc6) improved the dewatering performance of concentrated tailings by reducing the hydration film density on kaolinite surfaces, thus decreasing the compression layer thickness. The fluorocarbon side chains of P(AM-MAPTAC-TEMAc6) enhance the hydrophobic adsorption capacity of cationic side chains in the surface water region. Simultaneously, the associative interactions of the molecular chains in the bulk water region promote enhanced diffusion and migration, thereby strengthening the bridging mechanism between P(AM-MAPTAC-TEMAc6) and kaolinite particles, ultimately improving the settling and dewatering efficiency of the suspensions.
研究领域:
环境科学
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材料科学
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DOI
高影响因子
JOURNAL OF MOLECULAR STRUCTURE
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2023
·
IF 3.8
Hongmei Li,Guimei Lin,Zhen Liang,Ying Li,Rong Zhang
Three novel antioxidant peptides MHW, YHW and FHW were designed by the analysis of 3D-QSAR. Two accurate CoMFA ( Q 2 = 0.886 and R 2 = 0.988) and CoMSIA ( Q 2 = 0.737 and R 2 = 0.955) models were established. The FTC assay showed that activities of the new peptides on lipid peroxidation is significantly better than that of the template molecule LHW. The results of erythrocyte hemolysis assay demonstrated that MHW, YHW and FHW significantly inhibited AAPH-induced erythrocyte hemolysis by scavenging free radicals at the cellular level. It caused the restoration of intracellular antioxidant enzyme (GSH, CAT and SOD) activities at an acceptable pace and the silencing of intracellular MDA formation. Furthermore, MTT toxicity assay showed that the novel antioxidant peptides had good biocompatibility and no cytotoxicity. Molecular docking and molecular dynamics simulations were used to investigate the molecular mechanism. The results showed that Ser363, Arg380, Asn414 and Arg415 residues played key roles in the antioxidant activity of MHW, YHW and FHW. And they mainly binded to the important residues of Keap1 protein stably by electrostatic force, van der Waals force, H-bonds and hydrophobic interactions, which can better fit the Kelch pocket structural domain of Keap1. Therefore, MHW, YHW and FHW had strong potential to interfere with Keap1-Nrf2 interaction and promoted the enzymatic expression of Nrf2-ARE downstream target pathway.
研究领域:
生物化学
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药物化学
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分子生物学
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产品关联
DOI
高影响因子
MOLECULES
·
2024
·Vol. 29
·期 6
·1338
·
IF 4.2
Zhi Qu,Lin Zhang,Yan Sun
PETase exhibits a high degradation activity for polyethylene terephthalate (PET) plastic under moderate temperatures. However, the effect of non-active site residues in the second shell of PETase on the catalytic performance remains unclear. Herein, we proposed a crystal structure- and sequence-based strategy to identify the key non-active site residue. D186 in the second shell of PETase was found to be capable of modulating the enzyme activity and stability. The most active PETaseD186Nimproved both the activity and thermostability with an increase inTmby 8.89 °C. The PET degradation product concentrations were 1.86 and 3.69 times higher than those obtained with PETaseWTat 30 and 40 °C, respectively. The most stable PETaseD186Vshowed an increase inTmof 12.91 °C over PETaseWT. Molecular dynamics (MD) simulations revealed that the D186 mutations could elevate the substrate binding free energy and change substrate binding mode, and/or rigidify the flexible Loop 10, and lock Loop 10 and Helix 6 by hydrogen bonding, leading to the enhanced activity and/or thermostability of PETase variants. This work unraveled the contribution of the key second-shell residue in PETase in influencing the enzyme activity and stability, which would benefit in the rational design of efficient and thermostable PETase.
研究领域:
生物化学
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酶学
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塑料降解
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分子生物学
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产品关联
DOI
PubMed
高影响因子
LANGMUIR
·
2026
·
IF 4.4
Wang Jie,Hu Yang,Lyu Yingpei,Lyu Chunhui,Wang Lijuan,Hou Shijia
Dust explosions in biomass processing motivate the development
of eco-friendly foam dust suppressants. This work formulates foams
comprising zwitterionic surfactants, bio-based polymers (CMC, SA),
and SiO 2 nanoparticles and correlates macroscopic wetting,
drainage, and dust penetration with molecular dynamics simulations.
CMC/OA-12 and SA/BS-12 show the lowest contact angles, the longest
foam half-life, and improved pine dust penetration relative to surfactant-only
foams. SiO 2 (0.3 wt %) maximizes half-life via a Pickering-type
mechanism, whereas higher loadings promote agglomeration and reduce
foam stability. MD simulations indicate strong electrostatic and hydrogen-bonding
interactions among polymers, surfactants, and cellulose surfaces,
thereby rationalizing enhanced film thickness and water retention.
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DOI
高影响因子
BIOMASS & BIOENERGY
·
2026
·
IF 7
Fang Xu,Mingjun Liu,Wenxiao Wang,Mohan Zhao,Rui Zhang,Shuang Wu,Shuo Pan,Jingru Bai,Qing Wang
The synergistic mechanism of lignin and PS was investigated at multiple scales. • The addition of PS effectively improved the quality of bio-oil derived from lignin. • The addition of PS promoted C-C bond cleavage while suppressing C-O bond cleavage. • The synergistic effect of lignin and PS significantly inhibited secondary reactions. The co-pyrolysis of lignin with waste plastics serves as an effective approach for both upgrading lignin-derived oil and mitigating white pollution. In this study, the synergistic mechanism of lignin and polystyrene (PS) co-pyrolysis was comprehensively explored through a combination of experiments, ReaxFF-MD simulations, and kinetic analysis. TG analysis revealed a notable interaction between lignin and PS during co-pyrolysis, which facilitated the release of volatiles. Both Py-GC/MS and ReaxFF-MD findings demonstrated that the introduction of PS significantly improved oil quality, facilitating the production of non-oxygenated compounds. ReaxFF-MD simulations further elucidated the role of synergy in oil production and chemical bond evolution. The findings indicated that PS donated abundant active radicals that promoted the rupture of C-C bonds while suppressing the rupture of C-O bonds, guiding the reaction pathway toward the formation of oil, especially non-oxygenated oil. Moreover, PS further stabilized oil through radical stabilization effects, suppressing the secondary reactions. Kinetic analysis indicated that lignin and PS displayed positive synergy during co-pyrolysis, greatly reducing the apparent activation energy. This study provides theoretical guidance for the preparation of high quality oil via lignin/plastics co-pyrolysis.
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高影响因子
危险品化学品经营许可证（带存储）