APPLIED BIOCHEMISTRY AND BIOTECHNOLOGY
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2016
·Vol. 181
·期 4
·1338-1346
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IF 1.606
Lin Mingxiang,Yu Tingting,Wan Junfen,Cao Xuejun
Reverse micellar extraction is a promising technology for large-scale protein purification, but its molecular interaction mechanisms have not been thoroughly characterized. In this study, a dissipative particle dynamics (DPD) molecular simulation method was employed to study the interactions among the surfactant, organic phase, water, and proteins on the mesoscopic scale. This study simulated the self-assembly process of the reverse micelle extraction of papain. The results showed that the papain could be extracted by a CTAB/isooctane/n-hexanol system, which was validated by extraction experiments. The optimized extraction recovery was 76.9 %. This study elucidates the molecular process of the reverse micellar extraction of proteins and provides a method to predict its efficacy.
研究领域:
生物化学
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分子生物学
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计算生物学
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DOI
PubMed
高影响因子
COMPUTATIONAL MATERIALS SCIENCE
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2017
·
IF 2.292
Yixuan Du,Xiaowei Zhang,Yunbo Li
Polyacrylic acid-gold (PAA-Au) Janus nanoparticles (JNPs) show a broad application prospect in many fields. However, PAA-Au JNPs are difficult to prepare and characterize due to their specific structures and properties. In this work, the self-assembly of PAA-Au NPs was investigated by dissipative particle dynamics (DPD) simulation method. It was found that PAA-Au NPs had a structure transition with changing the volume ratio of different solvents according to DPD simulation. The morphology of PAA-Au NPs varied from core–shell structure to Janus structure when the volume ratio of isopropanol increased in the system, which was confirmed by experimental results. In addition, other solvents with different ratios were studied in DPD simulation system. The results indicated that isopropanol and ethanol were the proper solvents to form PAA-Au Janus nanoparticles because of their unique solubility parameters. Therefore, this study reveals an optimal mixed solvent for PAA-Au NPs Janus structure and the formation mechanisms of these Janus nanoparticles.
研究领域:
材料科学
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化学工程
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计算模拟
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DOI
高影响因子
JOURNAL OF MOLECULAR MODELING
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2023
·Vol. 29
·期 2
·1-13
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IF 2.2
Zhu Guodian,Shang Jingqi,Wen Weihong,Li Yuanyuan,Yin Guoqiang
Context Lignin has an immense potential for the production of lignin-based functional materials. In this work, effect of 2-chloro-ethyltrimethyl ammonium chloride (AC)-grafted alkali lignin (AL) on the morphologies in water was investigated by dissipative particle dynamics (DPD) simulations. The results showed that AL molecules formed spherical micelles, but the corresponding phenylpropane units of AL were randomly distributed in spherical micelles. However, AC-grafted modification of phenolic hydroxyl groups in AL led to the formation of multilamellar spherical micelles. The formation of multilamellar spherical micelles of AL mainly went through four stages: small clusters, larger aggregates with a core-shell structure, trilaminar, and multilamellar spherical micelles. AL molecules resulted in dimethomorph molecules being randomly distributed in the spherical micelle, while the dimethomorph molecules were perfectly entrapped into the spherical micelles of AC-grafted AL. Various molecular weights of AL had no effect on the formation and size of multilamellar spherical micelles. With increasing the content of AC-grafted AL, small clusters, multilamellar spherical micelles, tube-like, and lamellar aggregates were observed successively. This work highlights the potential of lignin to prepare monodispersed lignin-based functional colloidal spheres. Methods Coarse-grained beads were performed energy minimization, geometric optimization, NPT ensemble (298 K and 1.0 bar), and NVT ensemble (298 K) calculations. DPD simulations were carried out at 300,000 steps in a 30×30×30 Rc 3 cubic box with Materials Studio 7.0 program.
研究领域:
材料科学
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化学工程
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DOI
PubMed
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COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
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2024
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IF 4.9
Hui Jiang,Xiaoyan Liu,Ying Xu,Yongying Jia
As a complex component of crude oil, asphaltenes determine the stability of emulsion . However, the mechanism of asphaltenes stabilize emulsion is still insufficient recognition due to the complexity of the molecular structure of asphaltenes. In this paper, the experiments and dissipative particle dynamics simulations were used to study the interfacial properties of asphaltenes. The adsorption of asphaltenes at the oil–water interface was studied by interfacial tension (IFT) experiments. A realistic molecular structure of asphaltene was constructed on the results of the characterization of the asphaltenes. The effects of asphaltenes concentration, temperature, and shear on the formation and stability of emulsion based on this molecular structure were investigated by simulations. The results show that the IFT decreases as asphaltenes concentration increases, while the droplet size of the emulsion decreases and becomes more uniformly distributed. Increasing the temperature enhances the interfacial activity of the asphaltenes, but also promotes its dissolution in the oil phase, which has a negative effect on reducing the IFT value and the stability of the emulsion. As the shear rate increases , the configuration of the emulsion changes from droplets to ellipsoids and rods, and the structure of the interfacial film is disrupted. This work provides useful insights into the mechanisms of asphaltenes concentration, temperature, and shear on the stability of the emulsion.
研究领域:
石油化学
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胶体与界面科学
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流体力学
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分子模拟
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能源工程
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DOI
高影响因子
ACS Nano
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2024
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IF 15.8
Hui-Yue Zhao,Yuan-Qiang Chen,Xing-Yu Luo,Ming-Jie Cai,Jia-Yi Li,Xin-Yu Lin,Hao Zhang,Hong-Ming Ding,Guang-Liang Jiang,Yong Hu
Neutral nanomaterials functionalized with PEG or similar molecules have been popularly employed as nanomedicines. Compared to positive counterparts that are capable of harnessing the well-known proton sponge effect to facilitate their escape from lysosomes, it is yet unclear how neutral substances got their entry into the cytosol. In this study, by taking PEGylated, neutral Au nanospheres as an example, we systematically investigated their time-dependent translocation postuptake. Specifically, we harnessed dissipative particle dynamics simulations to uncover how nanospheres bypass lysosomal entrapment, wherein a mechanism termed as “squeezing-out” mode was discovered. We next conducted a comprehensive investigation on how nanomaterials implicate lysosomes in terms of integrity and functionality. By using single-molecule imaging, specific preservation of PEG-terminated with targeting moieties in lysosomes supports the “squeezing-out” mode as the mechanism underlying the lysosomal escape of nanomaterials. All evidence points out that such a process is benign to lysosomes, wherein the escape of nanomaterials proceeds at the expense of targeting moieties loss. Furthermore, we proved that by fine-tuning of the efficacy of nanomaterials escaping from lysosomes, modulation of distinct pathways and metabolic machinery can be achieved readily, thereby offering us a simple and robust tool to implicate cells.
研究领域:
纳米技术
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生物物理学
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药学
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细胞生物学
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DOI
PubMed
高影响因子
FUEL
·
2025
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IF 7.5
Zilong Liu,Wenqi Zhao,Yanxiao Hei,Yaru Xin,Fengzhi Guo,Yufei Xiao,Wenxiu Leng,Weichao Sun
Owing to its ability to be reversibly switched on-demand, pH-responsive surfactants show promising applications in agriculture, detergents, and oil recovery. However, maintaining the stability of pH-responsive emulsions under harsh shear and salinity conditions remains challenging. To address this issue, we developed novel Pickering emulsions with both pH-responsiveness and high environmental robustness stabilized by a series of synthesized pH-responsive surfactants, (CH 3 ) x NCOONa (x = 2, 4, 6), and investigated their interfacial behavior and emulsion stability using experiments and dissipative particle dynamics (DPD) simulations. Among them, (CH 3 ) 4 NCOONa showed a better surface activity and pH responsiveness. Pickering emulsion composed of (CH 3 ) 4 NCOONa and SiO 2 nanoparticles was found to exhibit excellent viscosity response with 26 times decrease from 204.1 to 7.8 mPa·s when pH increased from 7.3 ± 0.5 to 9.2 ± 0.5. To further enhance the shear and salinity resistance of Pickering emulsions, three green polymers were introduced into the system. Among the tested polymers, chitosan most effectively enhanced the static viscosity from 204.1 to 550.2 mPa·s and kept stable at a high shear rate of 60 s −1 at pH = 7.3 ± 0.5, whereas its viscosity slightly changed at pH = 9.2 ± 0.5, indicating that the chitosan synergistic-stabilized Pickering emulsion showed a good pH response. Notably, the chitosan stabilized Pickering emulsion also remained stable in 4 wt% simulated seawater. Additionally, the stability mechanism of Pickering emulsions with pH-responsive surfactants was demonstrated by DPD, revealing denser interfacial packing of zwitterionic DEU z over anionic DEU a , consistent with experimental stability trends. These findings demonstrate a novel strategy for constructing environmentally responsive and mechanically robust emulsions, providing both mechanistic understanding and practical pathways for demanding applications in harsh field conditions.
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