FOOD CHEMISTRY
·
2025
·
IF 9.8
Caiyun Liu,Fujing Zheng,Huiying Li,Mario Prejanò,Guojie Jin,Yongsheng Tao,Yunkui Li
This study investigated molecular interactions between benzoic acids (gallic acid/protocatechuic acid) and acetate esters using thermodynamics and quantum mechanics, as well as the effects of benzoic acids on acetate esters release and perception in simplified and real wine systems, respectively. Results showed spontaneous binding (ΔG < 0) between benzoic acids and acetate esters (ethyl octanoate > ethyl hexanoate > isoamyl acetate > ethyl butyrate > ethyl acetate), with gallic acid exhibiting stronger affinities. The OH of benzoic acids and COO of acetate esters were the key groups, driven synergistically by hydrogen bonding, dispersion interactions, and hydrophobic effects, while electrostatic contributions dominated interaction energies (43–60 %). Benzoic acids significantly reduced acetate esters release, showing structure- and concentration-dependent trends. Aroma profile and perception revealed benzoic acids promoted formation and retention of fermentation aroma, enhancing flavor and fruitiness. These findings provided mechanistic insights for modulating wine aroma through benzoic acid- acetate ester interactions.
研究领域:
食品科学
·
化学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
FOOD RESEARCH INTERNATIONAL
·
2024
·
IF 7
Lulu Wu,Yu Zhang,Mario Prejanò,Tiziana Marino,Nino Russo,Yongsheng Tao,Yunkui Li
The aim of this study was to explore the copigmentation effect of gallic acid on red wine color and to dissect its mechanism at the molecular level. Three-dimensional studies, e.g., in model wine, in real wine and in silico, and multiple indicators, e.g., color, spectrum, thermodynamics and phenolic dynamics, were employed. The results showed that gallic acid significantly enhanced the color quality and stability of red wine. Physico-chemical interactions and chemical transformations should be the most likely mechanism, and physico-chemical interactions are also a prerequisite for chemical transformations. QM calculations of the physico-chemical interactions proved that the binding between gallic acid and malvidin-3- O -glucoside is a spontaneous exothermic reaction driven by hydrogen bonding and dispersion forces. The sugar moiety of malvidin-3- O -glucoside and the phenolic hydroxyl groups of gallic acid affect the formation of hydrogen bonds, while the dispersion interaction was related to the stacking of the molecular skeleton.
研究领域:
食品科学
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化学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
Nature Protocols
·
2023
·Vol. 18
·期 8
·2579-2599
·
IF 14.8
Jiang Tao,Yi Long,Liu Xu,Ivanov Aleksandar P.,Edel Joshua B.,Tang Longhua
Studying the electrical properties of individual proteins is a prominent research area in the field of bioelectronics. Electron tunnelling or quantum mechanical tunnelling (QMT) probes can act as powerful tools for investigating the electrical properties of proteins. However, current fabrication methods for these probes often have limited reproducibility, unreliable contact or inadequate binding of proteins onto the electrodes, so better solutions are required. Here, we detail a generalizable and straightforward set of instructions for fabricating simple, nanopipette-based, tunnelling probes, suitable for measuring conductance in single proteins. Our QMT probe is based on a high-aspect-ratio dual-channel nanopipette that integrates a pair of gold tunneling electrodes with a gap of less than 5 nm, fabricated via the pyrolytic deposition of carbon followed by the electrochemical deposition of gold. The gold tunneling electrodes can be functionalized using an extensive library of available surface modifications to achieve single-protein–electrode contact. We use a biotinylated thiol modification, in which a biotin–streptavidin–biotin bridge is used to form the single-protein junction. The resulting protein-coupled QMT probes enable the stable electrical measurement of the same single protein in solution for up to several hours. We also describe the analysis method used to interpret time-dependent single-protein conductance measurements, which can provide essential information for understanding electron transport and exploring protein dynamics. The total time required to complete the protocol is ~33 h and it can be carried out by users trained in less than 24 h.
研究领域:
生物电子学
·
纳米技术
·
蛋白质科学
✓ 已验证
DOI
PubMed
高影响因子
MATERIALS SCIENCE-POLAND
·
2024
·Vol. 42
·期 1
·158-170
·
IF 1.3
Yilin Li,Yonggang Liu,Wei Hao,Zhaogang Liu,Wentao Zhang,Yanhong Hu,Jinxiu Wu
Enhancing the service life of natural rubber (NR) products, including antioxidants, is crucial to prevent rubber degradation and enhance its oxidation resistance. Phenolic antioxidant 2246 and cerium complex of p-amino salicylic acid (PAS-Ce) are utilized as NR antioxidants. Numerous studies have qualitatively analyzed the antioxidant mechanisms of these compounds. Building upon this perspective, this study quantitatively assessed the protective mechanisms of these antioxidants by combining experimental data with molecular simulations. Additionally, it compared their impacts on the thermal oxidative aging performance of NR. The findings revealed that the PAS-Ce/NR system exhibited the highest mechanical performance retention following multiple days of thermal-oxidative aging. Analyzing the PAS-Ce/NR system through ATR-FTIR and DTA techniques demonstrated that it had the lowest C=O content after thermal-oxidative aging. Furthermore, calculating the activation energy required for thermal-oxidative aging decomposition using the Kissinger and FWO methods indicated that PAS-Ce/NR had the highest activation energy, suggesting superior inhibitory effects against thermal-oxidative aging. Quantum mechanical simulations also illustrated that the dissociation energy of the O-H bond in antioxidants 2246 and PAS-Ce was lower than that of the C-H bond in NR. However, PAS-Ce exhibited a quicker capture of radical species, effectively delaying the oxidation reaction rate of NR molecular chains and thus more efficiently inhibiting the aging process. These insights contribute significantly to comprehending the antioxidative mechanisms in NR aging.
研究领域:
材料科学
·
化学工程
✓ 已验证
DOI
高影响因子
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
·
2025
·
IF 5.4
Songxiang Zhu,Lingyun Kong,Yi Peng,Bowen Feng,Xin Xian
The disparity of the dielectric constants between asphalt and water gives rise to a non-uniform electrostatic field in the oil/water interaction environment, significantly undermining the stability of the oil-water interface. This study investigates interfacial stability mechanisms using laboratory experiments, molecular dynamics, and quantum mechanics simulations. Results show cationic emulsifiers (STAB and STAC) with HLB values of 7.85 demonstrate excellent hydrophilic-lipophilic balance, reducing interface surface tension by over 60 %. In contrast, anionic emulsifiers (KDS and SDBS) perform weaker at elevated temperatures. Cationic emulsifiers exhibit superior thermal conductivity with uniform heat distribution, reducing localized heat accumulation while enhancing system diffusivity, thereby preventing oil-water separation. The moderate HOMO-LUMO energy gap (6.540 eV) of cationic emulsifiers provides balanced reactivity and good interfacial stability, unlike KDS (7.447 eV) with lower reactivity and SDBS (4.241 eV) with intense electron transfer but increased separation risk. Anionic emulsifiers' high electrophilicity enables sulfonate groups to form strong hydrogen bonds with water molecules. In contrast, cationic emulsifiers' strong nucleophilicity allows nitrogen atoms to form stable bonds with halide ions (Br⁻, Cl⁻), enhancing oil-water interface stability.
研究领域:
材料科学
·
化学工程
·
表面化学
✓ 已验证
DOI
高影响因子
ACS Catalysis
·
2020
·
IF 12.35
Junli Guo,Lingling Yang,Zhida Gao,Chenxi Zhao,Ye Mei,Yan-Yan Song
Maintaining the high activity of an enzyme is a fundamental requirement to widen the application of metal–organic frameworks (MOFs) in the biotechnology, biosensor, and biomedicine fields. However, it is still challenging to monitor and understand an MOF environment-related activity for an enzyme. Here, we developed a MOFs-in-nanochannels configuration for broadening the biocatalytic activity of an enzyme in MOFs on demand. ZIF-8 [Zn(mim)2, Hmim = 2-methylimidazolated] grown in TiO2 nanochannels is used as the platform, and cytochrome C (CytC) is used as a model enzyme encapsulated in ZIF-8. The enzymatic catalytic process converts 2,2′-azino-bis(3-ethylbenzothiazoline-6-sulfonate) (ABTS) to a positively charged product (ABTS+). On the basis of current–voltage properties, the change of ion transport characteristics in nanochannels can be monitored with time. The ZIF-8 encapsulating CytC molecules not only exhibit a significantly enhanced enzymatic activity in a wide temperature region (37–80 °C) but also have remarkably long storage stability at room temperature. The results of quantum mechanical calculation indicate that the Fe–S bond of CytC is inclined to break in the environment of ZIF-8 owing to the confinement effect of the MOF structure, favorable for enzymatic catalysis. The MOFs-in-nanochannel configuration provides an innovative and label-free design for the onsite monitoring of catalytic activity of an enzyme in MOFs, which holds great potential in constructing biosensing platforms with remarkable performance and stability.
研究领域:
生物技术
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生物传感
·
生物医学
✓ 已验证
产品关联
DOI
高影响因子
JOURNAL OF CHROMATOGRAPHY A
·
2021
·
IF 4.759
Yanlong Chen,Ling Xia,Zicheng Lu,Gongke Li,Yuling Hu
Rapid and high-flux enantiomer separation is significant for drug development. Membrane separation technology provides promising approaches for enantiomer separations. Porous membrane with good selectivity and high permeability is an ideal choice for enantiomer separations. Herein, we demonstrate the preparation of a novel two-dimensional chiral covalent triazine frameworks (CCTF) membrane by “ in situ growth” method. Inheriting the strong chirality and specific interactions from CCTF, the CCTF membranes exhibited good enantioselectivity for drug intermediates and drug, including ( R )/( S )-1-phenylethanol, ( R )/( S )-1,1′-binaphthol and ( R )/( S )-ibuprofen. Under optimal separation conditions, the enantiomeric excess value ( e.e %) was above 21.7 % for ( R )/( S )-1-phenylethanol, 12.0% for ( R )/( S )-1,1′-binaphthol and 9.7 % for ( R )/( S )-ibuprofen. The mechanism of the CCTF recognizing enantiomers were simulated by quantum mechanical calculations. In addition, the mechanism was also proved by the separation of enantiomers using this CCTF-modified silica column in liquid chromatography. The CCTF membrane may bring about the potentially application for large-scale production of chiral compounds. Meanwhile, this work provides a theoretical guidance for the application of CCOFs in enantiomer separation.
研究领域:
材料科学
·
化学工程
·
药物开发
✓ 已验证
DOI
PubMed
高影响因子
Journal of CO2 Utilization
·
2018
·
IF 5.503
Xianting Cao,Haizhen A. Zhong,Pengfei Zhang,Hui Zheng
A simple chemical fixation of CO 2 at atmospheric pressure to make valuable benzimidazolones derivates via the o -phenylene-diamines carbonylation reaction catalyzed by DBU/S was developed. Different reaction conditions were examined and optimized. A series of benzimidazolones derivatives were synthesized using NMP as solvent at 413K with excellent yields (80–94%). Various substrates were employed and the results suggested the wide application of our method. The quantum mechanics calculations demonstrated that the complexation of DBU with sulfur significantly enhanced the reaction. This protocol rovides a novel approach of fixing CO 2 at atmospheric pressure into a series of 2-benzimidazolones derivates.
研究领域:
有机化学
·
环境科学
✓ 已验证
产品关联
DOI
高影响因子
CHEMICAL ENGINEERING SCIENCE
·
2023
·
IF 4.7
Ke-Feng Yan,Jian-Yu Zhao,Hao Chen,Xiao-Sen Li,Chun-Gang Xu,Zhao-Yang Chen,Yu Zhang,Yi Wang,Jing-Chun Feng,Yi-Song Yu
A fundamental understanding of the hydration mechanism of salt ions on the methane hydrate formation would be beneficial for the interpretation of the reservoir formation mechanism and the development and utilization of natural gas hydrate . In this work, the hydration of salt ions (Na + and Cl - ) on the methane hydrate formation is investigated using experiments, quantum mechanics (QM) calculations and molecular dynamics (MD) simulations. The results show the salts ions firstly influence the orientation of the H 2 O molecules and then influence the OH symmetrical stretching vibrations by impacting the tetrahedral arrangement of H 2 O molecules after attaching the hydration-shell layers. The coupling process of the hydration and the mass transfer of salt ions influence the methane hydrate formation.
研究领域:
化学
·
能源科学
✓ 已验证
产品关联
DOI
高影响因子
FOOD CHEMISTRY
·
2015
·
IF 3.391
Benguo Liu,Jie Zeng,Chen Chen,Yonglan Liu,Hanjun Ma,Haizhen Mo,Guizhao Liang
Cyclodextrins (CDs) can be used to improve the solubility and stability of cinnamic acid derivatives (CAs). However, there was no detailed report about understanding the effects of the substituent groups in the benzene ring on the inclusion behavior between CAs and CDs in aqueous solution. Here, the interaction of β-CD with CAs, including caffeic acid, ferulic acid, and p -coumaric acid, in water was investigated by phase-solubility method, UV, fluorescence, and 1 H NMR spectroscopy, together with ONIOM (our Own N-layer Integrated Orbital molecular Mechanics)-based QM/MM (Quantum Mechanics/Molecular Mechanics) calculations. Experimental results demonstrated that CAs could form 1:1 stoichiometric inclusion complex with β-CD by non-covalent bonds, and that the maximum apparent stability constants were found in caffeic acid (176 M −1 ) followed by p -coumaric acid (160 M −1 ) and ferulic acid (133 M −1 ). Moreover, our calculations reasonably illustrated the binding orientations of β-CD with CAs determined by experimental observations.
研究领域:
药物化学
·
物理化学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
Polymers
·
2022
·Vol. 14
·期 20
·4254
·
IF 4.967
Shihao Chen,Xiujuan Wang,Xueting Wang,Wei Zheng,Shaojian He,Meng Song,Hongzhen Wang
In this work, the influence of syringic acid (SA) and erucic acid (EA) on the oxidation resistance of natural rubber (NR) was investigated by combining experimental and computational methods. The antioxidant activities of SA and EA were predicted by calculating the enthalpy of bond dissociation (BDE), the anti-migration ability of antioxidants (AOs) in the rubber matrix by calculating the mean square displacement (MSD), and the effect of antioxidants on oxygen barrier properties of rubber materials by calculating the permeability coefficient (P). The predicted result is that EA has a better comprehensive performance than SA. The DPPH (2,2-diphenyl-1-picrylhydrazyl) test and mechanical properties test demonstrated the results predicted by the simulations. Both SA and EA can protect natural rubber, while EA has a better comprehensive effect.Keywords:natural phenolic antioxidants;natural rubber;quantum mechanics simulation;molecular dynamics simulation;antioxidative activity
研究领域:
材料科学
·
化学工程
✓ 已验证
DOI
高影响因子
ANALYTICAL CHEMISTRY
·
2025
·
IF 6.7
Yu Tang,Sinan Wang,Cuifen Fang,Ruiqi Zheng,Ping Xu,J. Brent Friesen,Shao-Nong Chen,Yi Wang,Guido F. Pauli,Yiyu Cheng
Digital reference materials (dRMs) can conceptually overcome the intrinsically limited availability and accessibility of identical reference materials (iRMs) that persistently impede the chemical analysis of rare and controlled substances, respectively. Quantum mechanics (QM)-driven 1H iterative functionalized spin analysis (HifSA) is digital by nature and capable of referencing molecules with high specificity and full instrumental portability in the form of HifSA profiles by decoding their “nuclear genotype” in the form of the key 1H spin parameters including chemical shifts (δ) and coupling constants (J). This study establishes the proof-of-concept for replacing iRMs with open dRMs for controlled Ephedra alkaloids (ephedrine, pseudoephedrine, methylephedrine) by producing their fully field-scalable HifSA profiles and adopting them for the qualitative and quantitative analysis of E. sinica and traditional Chinese medicines as a E. sinica-containing multicomponent mixture. QM-derived qHNMR (QM-qHNMR) results were corroborated via classical integral-based qHNMR (INT-qHNMR) and HPLC-UV methods. Furthermore, extending this method to 12 congeneric phenylethylamines created a starting set of open dRMs within the space of controlled substances. The remarkable congruence and near-identical (within a few 10 mHz) coupling constants in the monosubstituted benzenes (AA′BB′C spin systems) cross-validated the trueness of the dRM profiles. In addition, QM-qHNMR analysis of Ephedra alkaloids across a range of magnetic field strength equivalent to 60–600 MHz for 1H confirm the portable nature of the dRMs and highlight their contribution to the sustainability and wider application in analytical chemistry. Practical aspects of HifSA profiling and QM-qHNMR are covered by comparing two software tools, Cosmic Truth (CT) and ChemAdder. Expanding the open dRM concept more broadly within chemical analysis advances the analytical toolbox for complex mixtures, fosters simultaneous identification and quantification of multiple target analytes, and eliminates the need for iRMs.
研究领域:
分析化学
·
光谱学
·
药物化学
·
量子化学
·
天然产物化学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
危险品化学品经营许可证（带存储）