scholarly journals Cation Involvement in Telomestatin Binding to G-Quadruplex DNA

2010 ◽  
Vol 2010 ◽  
pp. 1-7 ◽  
Author(s):  
Frédéric Rosu ◽  
Valérie Gabelica ◽  
Nicolas Smargiasso ◽  
Gabriel Mazzucchelli ◽  
Kazuo Shin-Ya ◽  
...  
Keyword(s):  
Density Functional ◽  
Rational Design ◽  
Density Functional Theory Calculations ◽  
Binding Mode ◽  
Monovalent Cation ◽  
Ammonium Ion ◽  
Mass Measurements ◽  
Functional Theory ◽  
Quadruplex Dna ◽  
G Quadruplex

The binding mode of telomestatin to G-quadruplex DNA has been investigated using electrospray mass spectrometry, by detecting the intact complexes formed in ammonium acetate. The mass measurements show the incorporation of one extra ammonium ion in the telomestatin complexes. Experiments on telomestatin alone also show that the telomestatin alone is able to coordinate cations in a similar way as a crown ether. Finally, density functional theory calculations suggest that in the G-quadruplex-telomestatin complex, potassium or ammonium cations are located between the telomestatin and a G-quartet. This study underlines that monovalent cation coordination capabilities should be integrated in the rational design of G-quadruplex binding ligands.

scholarly journals Computationally aided, entropy-driven synthesis of highly efficient and durable multi-elemental alloy catalysts

2020 ◽  
Vol 6 (11) ◽  
pp. eaaz0510 ◽  
Author(s):  
Yonggang Yao ◽  
Zhenyu Liu ◽  
Pengfei Xie ◽  
Zhennan Huang ◽  
Tangyuan Li ◽  
...  
Keyword(s):  
Density Functional ◽  
Rational Design ◽  
Density Functional Theory Calculations ◽  
Great Promise ◽  
Alloy Formation ◽  
Functional Theory ◽  
Excellent Thermal Stability ◽  
Design And Synthesis ◽  
Highly Efficient ◽  
Computational Strategy

Multi-elemental alloy nanoparticles (MEA-NPs) hold great promise for catalyst discovery in a virtually unlimited compositional space. However, rational and controllable synthesize of these intrinsically complex structures remains a challenge. Here, we report the computationally aided, entropy-driven design and synthesis of highly efficient and durable catalyst MEA-NPs. The computational strategy includes prescreening of millions of compositions, prediction of alloy formation by density functional theory calculations, and examination of structural stability by a hybrid Monte Carlo and molecular dynamics method. Selected compositions can be efficiently and rapidly synthesized at high temperature (e.g., 1500 K, 0.5 s) with excellent thermal stability. We applied these MEA-NPs for catalytic NH3 decomposition and observed outstanding performance due to the synergistic effect of multi-elemental mixing, their small size, and the alloy phase. We anticipate that the computationally aided rational design and rapid synthesis of MEA-NPs are broadly applicable for various catalytic reactions and will accelerate material discovery.

The synergetic effect of aqua ligand and metal site on performance of single-atom catalysts in H2O2 synthesis: a Density Functional Theory Study

2022 ◽  
Author(s):  
Xin-Chen Zhu ◽  
Wei Zhang ◽  
Qian Xia ◽  
Anfu Hu ◽  
Jian Jiang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Rational Design ◽  
Synergetic Effect ◽  
Density Functional Theory Calculations ◽  
Single Atom ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Metal Site ◽  
Coordination Field

To study the effect of coordination field on catalytic property is critical for rational design of outstanding electrocatalyst for H2O2 synthesis. Herein, via density functional theory calculations, we built an...

Rational design of a molecularly imprinted polymer for dinotefuran: theoretical and experimental studies aimed at the development of an efficient adsorbent for microextraction by packed sorbent

The Analyst ◽  
2018 ◽  
Vol 143 (1) ◽  
pp. 141-149 ◽  
Author(s):  
Camilla Fonseca Silva ◽  
Keyller Bastos Borges ◽  
Clebio Soares do Nascimento
Keyword(s):  
Molecularly Imprinted Polymer ◽  
Density Functional ◽  
Rational Design ◽  
Experimental Studies ◽  
Density Functional Theory Calculations ◽  
Imprinted Polymer ◽  
Functional Theory ◽  
Molecularly Imprinted ◽  
Functional Monomers ◽  
Packed Sorbent

In this work, we studied theoretically the formation process of a molecularly imprinted polymer (MIP) for dinotefuran (DNF), by testing distinct functional monomers (FM) in various solvents through density functional theory calculations.

scholarly journals Rational Design of Effective Mg Degradation Modulators

CORROSION ◽  
10.5006/3597 ◽  
2020 ◽  
Author(s):  
Christian Feiler ◽  
Di Mei ◽  
Berengere Luthringer ◽  
Sviatlana Lamaka ◽  
M Zheludkevich
Keyword(s):  
Density Functional ◽  
Rational Design ◽  
Gain Control ◽  
Density Functional Theory Calculations ◽  
Data Driven ◽  
Full Potential ◽  
Learning Approaches ◽  
Proof Of Concept ◽  
Functional Theory ◽  
Degradation Properties

Prerequisite to unlock the full potential of Mg-based materials is to gain control of its degradation properties. Here we present a proof of concept for an efficient and robust alternative to the data-driven machine learning approaches that are currently on the rise to facilitate the discovery of corrosion modulating agents. The electronic properties of bipyridine were tuned by its substitution with electron donating and electron withdrawing functional groups to regulate the degradation modulators interaction with different ions and the effect on the corrosion inhibition of pure Mg was predicted based on density functional theory calculations. Bipyridine and two of its derivatives were subsequently investigated experimentally to validate the trend predicted by the quantum chemical calculations.

On the Linear Geometry of Lanthanide Hydroxide (Ln—OH, Ln=La-Lu)

2019 ◽  
Author(s):  
Hassan Harb ◽  
Lee Thompson ◽  
Hrant Hratchian
Keyword(s):  
Triple Bond ◽  
Density Functional ◽  
Valence Electron ◽  
Density Functional Theory Calculations ◽  
Electron Configuration ◽  
Functional Theory ◽  
Key Species ◽  
Pi Orbitals ◽  
Lanthanide Hydroxide ◽  
Linear Geometry

Lanthanide hydroxides are key species in a variety of catalytic processes and in the preparation of corresponding oxides. This work explores the fundamental structure and bonding of the simplest lanthanide hydroxide, LnOH (Ln=La-Lu), using density functional theory calculations. Interestingly, the calculations predict that all structures of this series will be linear. Furthermore, these results indicate a valence electron configuration featuring an occupied sigma orbital and two occupied pi orbitals for all LnOH compounds, suggesting that the lanthanide-hydroxide bond is best characterized as a covalent triple bond.

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