scholarly journals Rational Design of Dual Active Sites in a Single Protein Scaffold: A Case Study of Heme Protein in Myoglobin

ChemistryOpen ◽  
2016 ◽  
Vol 5 (3) ◽  
pp. 192-196 ◽  
Author(s):  
Xiao-Gang Shu ◽  
Ji-Hu Su ◽  
Ke-Jie Du ◽  
Yong You ◽  
Shu-Qin Gao ◽  
...  
Keyword(s):  
Active Sites ◽  
Rational Design ◽  
Heme Protein ◽  
Protein Scaffold ◽  
Single Protein

scholarly journals Phase-selective active sites on ordered/disordered titanium dioxide enable exceptional photocatalytic ammonia synthesis

2021 ◽  
Author(s):  
Jinsun Lee ◽  
Xinghui Liu ◽  
Ashwani Kumar ◽  
Yosep Hwang ◽  
Eunji Lee ◽  
...  
Keyword(s):  
Titanium Dioxide ◽  
Active Sites ◽  
Rational Design ◽  
Ammonia Synthesis ◽  
Reduction Reaction ◽  
Band Structures ◽  
Electronic Band ◽  
Defect Sites ◽  
Electronic Band Structures ◽  
Reaction Routes

This work highlights the importance of a rational design for more energetically suitable nitrogen reduction reaction routes and mechanisms by regulating the electronic band structures with phase-selective defect sites.

scholarly journals Engineering single-atomic ruthenium catalytic sites on defective nickel-iron layered double hydroxide for overall water splitting

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Panlong Zhai ◽  
Mingyue Xia ◽  
Yunzhen Wu ◽  
Guanghui Zhang ◽  
Junfeng Gao ◽  
...  
Keyword(s):  
Hydrogen Evolution ◽  
Water Splitting ◽  
Layered Double Hydroxide ◽  
Hydrogen Evolution Reaction ◽  
Active Sites ◽  
Density Functional ◽  
Rational Design ◽  
Single Atom ◽  
Nickel Iron ◽  
Double Hydroxide

AbstractRational design of single atom catalyst is critical for efficient sustainable energy conversion. However, the atomic-level control of active sites is essential for electrocatalytic materials in alkaline electrolyte. Moreover, well-defined surface structures lead to in-depth understanding of catalytic mechanisms. Herein, we report a single-atomic-site ruthenium stabilized on defective nickel-iron layered double hydroxide nanosheets (Ru1/D-NiFe LDH). Under precise regulation of local coordination environments of catalytically active sites and the existence of the defects, Ru1/D-NiFe LDH delivers an ultralow overpotential of 18 mV at 10 mA cm−2 for hydrogen evolution reaction, surpassing the commercial Pt/C catalyst. Density functional theory calculations reveal that Ru1/D-NiFe LDH optimizes the adsorption energies of intermediates for hydrogen evolution reaction and promotes the O–O coupling at a Ru–O active site for oxygen evolution reaction. The Ru1/D-NiFe LDH as an ideal model reveals superior water splitting performance with potential for the development of promising water-alkali electrocatalysts.

Legalization in context: The design of the WTO’s dispute settlement system

2017 ◽  
Vol 19 (2) ◽  
pp. 304-319 ◽  
Author(s):  
Manfred Elsig
Keyword(s):  
Rational Design ◽  
Dispute Settlement ◽  
The United States ◽  
Settlement System ◽  
Trading System ◽  
Wto Dispute Settlement ◽  
Multilateral Trading System ◽  
The Creation ◽  
Dispute Settlement System

This article asks why the dispute settlement provisions of the multilateral trading system underwent significant reforms during the negotiations that led to the creation of the World Trade Organization (WTO) in 1995. Why did the leading trading powers accept a highly legalized system that departed from established political–diplomatic forms of settling disputes? The contribution of this article is threefold. First, it complements existing accounts that exclusively focus on the United States with a novel explanation that takes account of contextual factors. Second, it offers an in-depth empirical case study based on interviews with negotiators who were involved and novel archival evidence on the creation of the new WTO dispute settlement system. Third, by unpacking the long-standing puzzle of why states designed a highly legalized system, it addresses selected blind spots of the legalization and the rational design literatures with the aim of providing a better understanding about potential paths leading toward significant changes in legalization.

scholarly journals Engineering active sites on hierarchical transition bimetal oxides/sulfides heterostructure array enabling robust overall water splitting

2020 ◽  
Vol 11 (1) ◽  
Author(s):  
Panlong Zhai ◽  
Yanxue Zhang ◽  
Yunzhen Wu ◽  
Junfeng Gao ◽  
Bo Zhang ◽  
...  
Keyword(s):  
Water Splitting ◽  
Active Sites ◽  
Rational Design ◽  
Large Scale ◽  
Grand Challenge ◽  
Long Term Stability ◽  
Large Current ◽  
Electrode Cell ◽  
Large Current Density ◽  
Current Densities

Abstract Rational design of the catalysts is impressive for sustainable energy conversion. However, there is a grand challenge to engineer active sites at the interface. Herein, hierarchical transition bimetal oxides/sulfides heterostructure arrays interacting two-dimensional MoOx/MoS2 nanosheets attached to one-dimensional NiOx/Ni3S2 nanorods were fabricated by oxidation/hydrogenation-induced surface reconfiguration strategy. The NiMoOx/NiMoS heterostructure array exhibits the overpotentials of 38 mV for hydrogen evolution and 186 mV for oxygen evolution at 10 mA cm−2, even surviving at a large current density of 500 mA cm−2 with long-term stability. Due to optimized adsorption energies and accelerated water splitting kinetics by theory calculations, the assembled two-electrode cell delivers the industrially relevant current densities of 500 and 1000 mA cm−2 at record low cell voltages of 1.60 and 1.66 V with excellent durability. This research provides a promising avenue to enhance the electrocatalytic performance of the catalysts by engineering interfacial active sites toward large-scale water splitting.

Rational design of atomically dispersed nickel active sites in β-Mo2C for the hydrogen evolution reaction at all pH values

2018 ◽  
Vol 54 (71) ◽  
pp. 9901-9904 ◽  
Author(s):  
Ting Ouyang ◽  
An-Na Chen ◽  
Zhen-Zhao He ◽  
Zhao-Qing Liu ◽  
Yexiang Tong
Keyword(s):  
Synergistic Effect ◽  
Electrochemical Properties ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Active Sites ◽  
Rational Design ◽  
Efficient Catalyst ◽  
Ph Values ◽  
Ni Species

Atomically dispersed Ni in β-Mo2C (Ni/β-Mo2C) is designed as an efficient catalyst for the HER at all pH values. The remarkable electrochemical properties of Ni/β-Mo2C are mainly attributed to the synergistic effect between atomically dispersed Ni species and β-Mo2C.

Atomically dispersed Ni as the active site towards selective hydrogenation of nitroarenes

2019 ◽  
Vol 21 (3) ◽  
pp. 704-711 ◽  
Author(s):  
Fan Yang ◽  
Minjian Wang ◽  
Wei Liu ◽  
Bin Yang ◽  
Ying Wang ◽  
...  
Keyword(s):  
Noble Metal ◽  
Catalytic Hydrogenation ◽  
Selective Hydrogenation ◽  
Porous Carbon ◽  
Active Site ◽  
Active Sites ◽  
Rational Design ◽  
Metal Free

Noble-metal-free catalytic hydrogenation of nitroarenes is achieved through the rational design of atomically dispersed Ni sites on N-doped porous carbon. The outstanding activity of the catalyst originates from the atomic dispersion of Ni active sites with a high Ni–N3 content.

Rational design of a highly mesoporous Fe–N–C/Fe3C/C–S–C nanohybrid with dense active sites for superb electrocatalysis of oxygen reduction

2020 ◽  
Vol 8 (44) ◽  
pp. 23436-23454
Author(s):  
Ahmed Al-Shahat Eissa ◽  
Nam Hoon Kim ◽  
Joong Hee Lee
Keyword(s):  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Active Sites ◽  
High Performance ◽  
Rational Design ◽  
Reduction Reaction ◽  
Single Step

A high-performance and sustainable electrocatalyst for the oxygen reduction reaction is fabricated by a single-step doping/annealing strategy.

scholarly journals MOLECULAR DOCKING STUDIES OF CURCUMA LONGA AND ALOE VERA FOR THEIR POTENTIAL ANTICANCER EFFECTS

2018 ◽  
Vol 11 (4) ◽  
pp. 314 ◽  
Author(s):  
Parul Tripathi ◽  
Saad Sabir Siddiqui ◽  
Anju Sharma ◽  
Parul Johri ◽  
Aditi Singh
Keyword(s):  
Topoisomerase I ◽  
Active Sites ◽  
Rational Design ◽  
Curcuma Longa ◽  
Aloe Vera ◽  
Initial Step ◽  
Docking Study ◽  
Single Copy ◽  
Docking Studies ◽  
Anticancer Effects

 Objective: In this paper, docking study is presented to use these phytocompounds for their prospective role in various types of cancers.Methods: A group of the different set of phytocompounds (aloesin, barbaloin, curcumin, and emodin) were taken and docked into the active sites of Topoisomerase I, a 91-kDa monomer (having 765 amino acids), is encoded by a single copy gene (Top 1) located on chromosome 20q12–13.2 using Autodock4 Software. The docking studies of the selected proteins were also docked to study the anticancerous property of the selected phytocompounds.Result: These studies were based on binding energy, docking energy and other relevant scores that revealed emodin could be the potential lead molecule for the inhibition of signal potent for different types of cancer. Furthermore, the important residues for potential drug target were identified.Conclusion: This paper is an initial step toward a rational design of novel selective and potent phytocompounds inhibitors for the treatment of deadly disease cancer.

scholarly journals Synthetic Peptides as Structural Maquettes of Angiotensin-I Converting Enzyme Catalytic Sites

2010 ◽  
Vol 2010 ◽  
pp. 1-13 ◽  
Author(s):  
Zinovia Spyranti ◽  
Athanassios S. Galanis ◽  
George Pairas ◽  
Georgios A. Spyroulias ◽  
Evy Manessi-Zoupa ◽  
...  
Keyword(s):  
Synthetic Peptides ◽  
Active Sites ◽  
Rational Design ◽  
Transmembrane Domain ◽  
Structural Investigations ◽  
Catalytic Sites ◽  
High Resolution Structure ◽  
Catalytic Active Sites ◽  
Hydrophobic Transmembrane Domain ◽  
Highly Hydrophobic

The rational design of synthetic peptides is proposed as an efficient strategy for the structural investigation of crucial protein domains difficult to be produced. Only after half a century since the function of ACE was first reported, was its crystal structure solved. The main obstacle to be overcome for the determination of the high resolution structure was the crystallization of the highly hydrophobic transmembrane domain. Following our previous work, synthetic peptides and Zinc(II) metal ions are used to build structural maquettes of the two Zn-catalytic active sites of the ACE somatic isoform. Structural investigations of the synthetic peptides, representing the two different somatic isoform active sites, through circular dichroism and NMR experiments are reported.

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