Quantitative Measurement of Cation-Mediated Adhesion of DNA to Anionic Surfaces DOI
Xian Hao,

Qufei Gu,

Christine M. Isborn

et al.

Soft Matter, Journal Year: 2024, Volume and Issue: 20(36), P. 7147 - 7156

Published: Jan. 1, 2024

Anionic polyelectrolytes, such as DNA, are attracted to anionic surfaces in the presence of multivalent cations. A major barrier toward molecular-level understanding these attractive interactions is paucity measurements binding strength. Here, atomic force microscopy-based single molecule spectroscopy was used quantify free energy double-stranded DNA an surface, with complementary density functional theory calculations energies metal ion-ligand complexes. The results support both electrostatic attraction and ion-specific binding. Our study suggests that correlated between counterions responsible for but strength this modulated by identity ion. We propose a mechanism which metal-ligand binding, well preference particular sites, influence concentration dependence DNA-surface interactions.

Language: Английский

A novel zwitterionic chromatography approach to separate lithium from unconventional resources DOI
Hoon Choi,

Coleman Jennewein,

Marisa R. Moss

et al.

Sustainable materials and technologies, Journal Year: 2025, Volume and Issue: unknown, P. e01339 - e01339

Published: March 1, 2025

Language: Английский

Citations

0
Descriptor-Driven Prediction of Adsorption Energy of Oxygenates on Metal Dioxide Surfaces DOI Creative Commons
Chen Chen, Zhihui Li, Jia Yang

et al.

The Journal of Physical Chemistry C, Journal Year: 2025, Volume and Issue: unknown

Published: March 25, 2025

Adsorption is a critical factor in heterogeneous catalysis, as the interaction between adsorbate and adsorbent significantly impacts catalytic efficiency selectivity. In this study, we utilized density functional theory (DFT) to comprehensively analyze adsorption behavior of various oxygenates on surfaces metal dioxide (MO2) catalysts. Our findings reveal strong dependence energy (Ead) two primary descriptors: effective charge (eeff) oxygen atoms electron affinity (EA) surface MO2. We observed that with more negative eeff exhibit stronger adsorption, while MO2 lower EA offer greater stability. Using these descriptors, predictive Ead scaling relationship was developed validated across different surfaces. This descriptor-based model establishes an efficient framework for accurately predicting strength offers valuable theoretical insights designing screening catalysts optimized properties.

Language: Английский

Citations

0
Modeling the functionalized genistein-hyoscyamine derivatives DOI Creative Commons
Reham M. Abd‐Elsalam,

Nada A Khaled,

Medhat Ibrahim

et al.

Scientific Reports, Journal Year: 2025, Volume and Issue: 15(1)

Published: May 13, 2025

Language: Английский

Citations

0
A Conceptual DFT Based Analysis of Thermodynamic and Global Reactivity Parameter Indices for Pyrogallol Based Complex with Al3+, Cr3+ and Fe3+ Metal ions DOI Open Access

Pramod Kumar,

A Amardeep,

Maniarasu Meenakshi

et al.

Oriental Journal Of Chemistry, Journal Year: 2024, Volume and Issue: 40(2), P. 428 - 436

Published: April 30, 2024

Heavy metal ions are a major concern due to their ability harm both people and the environment. ion toxicity has been shown be significantly reduced by schiff base biomimetic ligands. We have investigated thermodynamic stability parameters for Schiff ligand MEP - trivalent (Al3+, Cr3+, Fe3+) complexes based on pyrogallol using DFT TD-DFT methodologies. In order propose function of these metal-ligand in various biological, sensing, catalytic applications, we also conducted conceptual density functional theory analysis. given capabilities MEP-Al3+, MEP-Cr3+, MEP-Fe3+ wide range industrial research-based with primary motto "Waste riches" as our guiding principle. TD-DFT, DFT, were used joint investigation, which led this conclusion.

Language: Английский

Citations

1
Synthesis and pH-responsive properties of bacteria mimicking hydrogel capsules DOI Creative Commons
Veronika Kozlovskaya, Eugenia Kharlampieva

RSC Applied Polymers, Journal Year: 2024, Volume and Issue: unknown

Published: Jan. 1, 2024

Synthetic imitation of nonspherical microorganisms can enhance therapeutic delivery in the body. Hydrogel microcapsules with bacteria-mimicking shapes were synthesized through a multilayer assembly polymers on sacrificial microparticle surfaces.

Language: Английский

Citations

1
Thermodynamic and Global Reactivity Parameter Indices for Catechol Based Dipodal Complex with Trivalent Heavy Metal Ions DOI Open Access

Amardeep,

Vijay Dangi, P.K.Ashwini Kumar

et al.

Asian Journal of Chemistry, Journal Year: 2024, Volume and Issue: 36(7), P. 1530 - 1536

Published: June 29, 2024

Heavy metal ions are of major concern due to their potential toxicity humans and environment. Schiff base biomimetic ligands have shown immense mitigate the heavy toxicity. In present study, thermodynamic stability parameters for catechol based ligand MEC–trivalent (Al3+, Cr3+ Fe3+) complexes (where MEC = N1,N3-bis(2-(((Z)-2,3-dihydroxybenzylidene)amino)ethyl)malonamide) were investigated using DFT TD-DFT approaches. Further, in order propose involvement these metal-ligand various applications, conceptual density functional theory analysis also conducted.

Language: Английский

Citations

1
Spectroscopic study of coordination of Cu2+ with liquid crystal HBDBA: An investigation at ultra trace level DOI Creative Commons

Chandan Bhai Patel,

M. M. Nayak, Satyabratt Pandey

et al.

Chemical Physics Impact, Journal Year: 2024, Volume and Issue: 8, P. 100649 - 100649

Published: May 28, 2024

The present work describes the synthesis and characterization of a copper complex with liquid crystal compound called N-(o-hydroxybenzylidene)-N'-(4-n-alkoxybenzylidene) azines (HBDBA). FTIR/ Raman spectroscopy DFT calculations were employed to confirm coordination Cu2+ ion HBDBA. On formation several changes in FTIR spectra observed. linewidth peak position few Raman/ IR bands changed new appeared. experimentally observed HBDBA molecule its Cu2+- are assigned help DFT. In next part concentration-dependent study has been done detect ultra-trace amount (∼10-8 M) binding using fluorescence spectroscopy. result suggests that can be used ions trace amount.

Language: Английский

Citations

1
Impact of ZnO Decoration on electronic properties of Alkyl Substituted Thiophene-carbazole Copolymer DOI

S. Pooja,

Anurag Srivastava,

Kong Rachana

et al.

Materials Open, Journal Year: 2024, Volume and Issue: 02

Published: Jan. 1, 2024

This study analyzes the impact of zinc oxide (ZnO) decoration on structure, stability and electronic properties alkyl-substituted thiophene-vinyl carbazole (3-MeTH-VCZ) copolymer, employing density functional theory (DFT)-based quantum atomistix toolkit (ATK) software. analysis shows a negative interaction energy between ZnO pristine 3-MeTH-VCZ, facilitating substantial charge transfer. Furthermore, composite (3-MeTH-VCZ-ZnO) formed by in 3-MeTH-VCZ improved compared to its counterpart. improvement is evidenced an approximate 62% reduction highest occupied molecular orbital (HOMO)-lowest unoccupied (LUMO) gap, confirmed shifts observed spectrum (MES) state (DOS) profiles. The HOMO-LUMO gap suggests enhanced physicochemical electrochemical sensitivity synthesized composites external stimuli, making them promising candidates for sensing optoelectronic devices.

Language: Английский

Citations

0
Quantitative Measurement of Cation-Mediated Adhesion of DNA to Anionic Surfaces DOI
Xian Hao,

Qufei Gu,

Christine M. Isborn

et al.

Soft Matter, Journal Year: 2024, Volume and Issue: 20(36), P. 7147 - 7156

Published: Jan. 1, 2024

Anionic polyelectrolytes, such as DNA, are attracted to anionic surfaces in the presence of multivalent cations. A major barrier toward molecular-level understanding these attractive interactions is paucity measurements binding strength. Here, atomic force microscopy-based single molecule spectroscopy was used quantify free energy double-stranded DNA an surface, with complementary density functional theory calculations energies metal ion-ligand complexes. The results support both electrostatic attraction and ion-specific binding. Our study suggests that correlated between counterions responsible for but strength this modulated by identity ion. We propose a mechanism which metal-ligand binding, well preference particular sites, influence concentration dependence DNA-surface interactions.

Language: Английский

Citations

0