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1. Experimental and theoretical studies on NO selective catalytic oxidation over [formula omitted]-MnO2

Author:
Xingguang Hao; Jie Yang; Xin Sun; Ping Ning; Kai Li; Yuan Li; Yuejiao Hao; Xin Song
Source:
Journal of environmental sciences (China) 2023 v.126 pp. 396-407
ISSN:
1001-0742
Subject:
active sites,   etc   ; adsorption; density functional theory; dissociation; oxidation; oxygen; China;     Show all 7 Subjects
Abstract:
... Based on the experimental and theoretical methods, the NO selective catalytic oxidation process was proposed. The experimental results indicated that lattice oxygen was the active site for NO oxide over the α-MnO₂(110) surface. In the theoretical study, DFT (density functional theory) and periodic slab modeling were performed on an α-MnO₂(110) surface, and two possible NO oxidation mechanisms over ...
DOI:
10.1016/j.jes.2022.04.006

2. Effects of heterogeneous reaction with NO2 on ice nucleation activities of feldspar and Arizona Test Dust

Author:
Lanxiadi Chen; Chao Peng; Jingchuan Chen; Jie Chen; Wenjun Gu; Xiaohong Jia; Zhijun Wu; Qiyuan Wang; Mingjin Tang
Source:
Journal of environmental sciences (China) 2023 v.127 pp. 210-221
ISSN:
1001-0742
Subject:
active sites,   etc   ; dust; feldspar; geochemistry; ice; ice nucleation; nitrates; reactive nitrogen species; relative humidity; surface area; troposphere; Arizona; China;     Show all 13 Subjects
Abstract:
... Mineral dust is an important type of ice nucleating particles in the troposphere; however, the effects of heterogeneous reactions on ice nucleation (IN) activities of mineral dust remain to be elucidated. A droplet-freezing apparatus (Guangzhou Institute of Geochemistry Ice Nucleation Apparatus, GIGINA) was developed in this work to measure IN activities of atmospheric particles in the immersion f ...
DOI:
10.1016/j.jes.2022.04.034

3. Allosteric Communication in the Multifunctional and Redox NQO1 Protein Studied by Cavity-Making Mutations

Author:
Juan Luis Pacheco-Garcia; Dmitry S. Loginov; Ernesto Anoz-Carbonell; Pavla Vankova; Rogelio Palomino-Morales; Eduardo Salido; Petr Man; Milagros Medina; Athi N. Naganathan; Angel L. Pey
Source:
Antioxidants 2022 v.11 no.6 pp. -
ISSN:
2076-3921
Subject:
active sites,   etc   ; leucine; mutation; proteins; solubility;     Show all 5 Subjects
Abstract:
... Allosterism is a common phenomenon in protein biochemistry that allows rapid regulation of protein stability; dynamics and function. However, the mechanisms by which allosterism occurs (by mutations or post-translational modifications (PTMs)) may be complex, particularly due to long-range propagation of the perturbation across protein structures. In this work, we have investigated allosteric commu ...
DOI:
10.3390/antiox11061110

4. Cooperative Weak Dispersive Interactions Actuate Catalysis in a Shape-Selective Abiological Racemase

Author:
Yujia Wang; Michel Rickhaus; Olivier Blacque; Kim K. Baldridge; Michal Juríček; Jay S. Siegel
Source:
Journal of the American Chemical Society 2022 v.144 no.6 pp. 2679-2684
ISSN:
1520-5126
Subject:
active sites,   etc   ; catalysts; catalytic activity; haptens; thermodynamics;     Show all 5 Subjects
Abstract:
... A simple abiological host–guest system demonstrates racemase activity with catalytic rate enhancements of 10⁴ without employing traditional functional groups. Cooperative weak interactions enhanced through shape-complementarity between the catalyst active site and the reaction transition state drive this activity, as proposed by Pauling for enzymes. In analogy to the Jencks’ concept of catalytic a ...
DOI:
10.1021/jacs.1c11032

5. Frustration Dynamics and Electron-Transfer Reorganization Energies in Wild-Type and Mutant Azurins

Author:
Xun Chen; Mingchen Chen; Peter G. Wolynes; Pernilla Wittung-Stafshede; Harry B. Gray
Source:
Journal of the American Chemical Society 2022 v.144 no.9 pp. 4178-4185
ISSN:
1520-5126
Subject:
active sites,   etc   ; electrochemistry; electron transfer; metalloproteins; mutants;     Show all 5 Subjects
Abstract:
... Long-range electron tunneling through metalloproteins is facilitated by evolutionary tuning of donor–acceptor electronic couplings, formal electrochemical potentials, and active-site reorganization energies. Although the minimal frustration of the folding landscape enables this tuning, residual frustration in the vicinity of the metallocofactor can allow conformational fluctuations required for pr ...
DOI:
10.1021/jacs.1c13454

6. Mechanism of exon ligation by human spliceosome

Author:
Xiechao Zhan; Yichen Lu; Xiaofeng Zhang; Chuangye Yan; Yigong Shi
Source:
Molecular cell 2022 pp. -
ISSN:
1097-2765
Subject:
active sites,   etc   ; RNA helicases; exons; humans; spliceosomes;     Show all 5 Subjects
Abstract:
... Pre-mRNA splicing involves two sequential reactions: branching and exon ligation. The C complex after branching undergoes remodeling to become the C∗ complex, which executes exon ligation. Here, we report cryo-EM structures of two intermediate human spliceosomal complexes, pre-C∗-I and pre-C∗-II, both at 3.6 Å. In both structures, the 3′ splice site is already docked into the active site, the ensu ...
DOI:
10.1016/j.molcel.2022.05.021

7. Ni-MOL/In2Se3 heterostructure construction with mixed metal (Ti/Ni) for efficient photocatalytic tetracycline degradation

Author:
Zuyu Li; Da Li; Rong Xue; Lihua Zang; Huifang Ma; Shuangzhen Guo; Linglong Shi
Source:
Chemosphere 2022 v.291 pp. 132743
ISSN:
0045-6535
Subject:
active sites,   etc   ; light; nickel; photocatalysis; photocatalysts; semiconductors; tetracycline;     Show all 7 Subjects
Abstract:
... To investigate the mechanism of bimetallic 2-dimension (2D) catalyst existing in the current photocatalytic degradation process, the tetracycline (TC) degradation performance and mechanism by bimetallic 2D photocatalyst was studied extensively. Nickel metal-organic layer (Ni-MOL) and In₂Se₃, a typical 2D semiconductor photocatalyst, shows great potential for photocatalytic degradation of TC. Herei ...
DOI:
10.1016/j.chemosphere.2021.132743

8. Structural basis of SARM1 activation, substrate recognition, and inhibition by small molecules

Author:
Yun Shi; Philip S. Kerry; Jeffrey D. Nanson; Todd Bosanac; Yo Sasaki; Raul Krauss; Forhad K. Saikot; Sarah E. Adams; Tamim Mosaiab; Veronika Masic; Xianrong Mao; Faith Rose; Eduardo Vasquez; Marieke Furrer; Katie Cunnea; Andrew Brearley; Weixi Gu; Zhenyao Luo; Lou Brillault; Michael J. Landsberg; Aaron DiAntonio; Bostjan Kobe; Jeffrey Milbrandt; Robert O. Hughes; Thomas Ve
Source:
Molecular cell 2022 v.82 no.9 pp. 1643-1659.e10
ISSN:
1097-2765
Subject:
active sites,   etc   ; NAD (coenzyme); axons; moieties; nicotinamide; therapeutics;     Show all 6 Subjects
Abstract:
... The NADase SARM1 (sterile alpha and TIR motif containing 1) is a key executioner of axon degeneration and a therapeutic target for several neurodegenerative conditions. We show that a potent SARM1 inhibitor undergoes base exchange with the nicotinamide moiety of nicotinamide adenine dinucleotide (NAD⁺) to produce the bona fide inhibitor 1AD. We report structures of SARM1 in complex with 1AD, NAD⁺ ...
DOI:
10.1016/j.molcel.2022.03.007

9. Crystal structures of TTHA1265 and TTHA1264/TTHA1265 complex reveal an intrinsic heterodimeric assembly

Author:
Mengxue Xu; Qin Xu; Meitian Wang; Shenshen Qiu; Dongqing Xu; Weizhe Zhang; Weiwu Wang; Jianhua He; Qisheng Wang; Tingting Ran; Bo Sun
Source:
International journal of biological macromolecules 2022 v.207 pp. 424-433
ISSN:
0141-8130
Subject:
active sites,   etc   ; catalytic activity; crystal structure; operon; thermophiles; zinc;     Show all 6 Subjects
Abstract:
... Zinc peptidase M16 family members are widely distributed in most prokaryotic and eukaryotic organisms. M16 family has been divided into three subfamilies, M16A, M16B and M16C, based on sequence alignments and subunit connectivity. TTHA1264, an M16B protein found in Thermus thermophiles HB8, possesses an HXXEH motif essential for Zn²⁺ binding and catalytic activity. TTHA1265 is another member of M1 ...
DOI:
10.1016/j.ijbiomac.2022.03.020

10. Edge type effect in the gasification mechanism of graphene clusters with H2O and/or CO2: armchair vs. zigzag

Author:
Andrea M. Oyarzún-Aravena; Catalina Gottschalk-Ojeda; Iván Moya-Barría; Fernando Vallejos-Burgos
Source:
Carbon 2022 v.193 pp. 412-427
ISSN:
0008-6223
Subject:
active sites,   etc   ; adsorption; carbon dioxide; desorption; gasification; graphene; oxygen;     Show all 7 Subjects
Abstract:
... Reactions of carbon and oxygen containing molecules, such as O₂, NO, H₂O and CO₂, are ubiquitous on earth and the universe. Through ab initio calculations, we study the reactions of H₂O and CO₂ with small graphene clusters containing armchair edges, both H- and non-H terminated, and compare with studies of zigzag carbon edges interacting with oxygen-containing molecules. Our results highlight the ...
DOI:
10.1016/j.carbon.2022.02.048

11. Increasing unsaturated Se number and facilitating atomic hydrogen adsorption of WSe₂₊ₓ nanodots for improving photocatalytic H₂ production of TiO₂

Author:
Duoduo Gao; Wei Zhong; Xuefei Wang; Feng Chen; Huogen Yu
Source:
Journal of materials chemistry A 2022 v.10 no.14 pp. 7989-7998
ISSN:
2050-7496
Subject:
active sites,   etc   ; adsorption; cost effectiveness; hydrogen; photocatalysis; photoreduction; selenium;     Show all 7 Subjects
Abstract:
... Cost-effective 2D metal-selenides are verified to be potential cocatalyst candidates for photocatalytic H₂ evolution. However, their cocatalytic activities are limited by the scarce number of unsaturated Se atoms and their weak bonding with adsorbed hydrogen atoms (Se–Hₐdₛ). Herein, a versatile tactic of unsaturated selenium-enrichment regulation is developed, which can not only increase the activ ...
DOI:
10.1039/d2ta00686c

12. Sponge-like hierarchical porous carbon decorated by Fe atoms for high-efficiency sodium storage and diffusion

Author:
Wen-Huan Huang; Zhuo Chen; Hao-Yang Wang; Lei Wang; Hua-Bin Zhang; Hong Wang
Source:
Chemical communications 2022 v.58 no.28 pp. 4496-4499
ISSN:
1364-548X
Subject:
active sites,   etc   ; architecture; batteries; carbon; chemical communication; ions; sodium;     Show all 7 Subjects
Abstract:
... Hierarchical pores with accessible active sites in carbon are highly desired for enhancing sodium storage in sodium ion batteries (SIBs). However, it is still challenging to construct such materials with tunable architectures. Herein, a sponge-like 3D hierarchical porous Fe-doped carbon (Fe@NCS) was successfully assembled from an energetic framework. The continuous distribution of micro/meso/macro ...
DOI:
10.1039/d1cc07305b

13. 3D SERS Imaging of Nanoporous Gold–Silver Microstructures: Exploring the Formation Mechanism Based on Galvanic Replacement Reaction

Author:
Thanyada Sukmanee; Sanpon Vantasin; Harnchana Gatemala; Sanong Ekgasit; Prompong Pienpinijtham; Yukihiro Ozaki
Source:
Journal of physical chemistry 2022 v.126 no.12 pp. 5617-5627
ISSN:
1932-7455
Subject:
active sites,   etc   ; ambient temperature; nanopores; nanosilver; oxidation; silver; sodium chloride;     Show all 7 Subjects
Abstract:
... The potential of three-dimensional surface-enhanced Raman scattering (3D SERS) imaging has successfully been extended to investigate the transformation mechanism of metal contents in the galvanic replacement reaction of 3D nanoporous silver microstructures (AgMSs). The galvanic replacement reaction between AgMSs and Au³⁺ occurs in a saturated sodium chloride solution at room temperature. The galva ...
DOI:
10.1021/acs.jpcc.1c10295

14. Azobenzene-based photoswitchable catalysts: State of the art and perspectives

Author:
Rui Liu; Xiaojin Zhang; Fan Xia; Yu Dai
Source:
Journal of catalysis 2022 v.409 pp. 33-40
ISSN:
0021-9517
Subject:
active sites,   etc   ; catalysts; catalytic activity; harvesting; journals; organometallic compounds; polymers;     Show all 7 Subjects
Abstract:
... Photoswitchable catalysts are becoming attractive materials for catalytic applications because of their favorable characteristics, such as customizable catalytic activity and particularly possible recyclability, as well as the unique advantages of light stimulation, such as low cost, good harvesting, non-toxicity and excellent stability. In this mini-review article, we focus primarily on azobenzen ...
DOI:
10.1016/j.jcat.2022.03.015

15. Decomposition of the interaction energy of several flavonoids with Escherichia coli DNA Gyr using the SAPT (DFT) method: The relation between the interaction energy components, ligand structure, and biological activity

Author:
Fatemeh Bamdad; Hossein Farrokhpour; Mahmud Ashrafizaadeh; Bijan Najafi
Source:
Biochimica et biophysica acta 2022 v.1866 no.5 pp. 130111
ISSN:
0304-4165
Subject:
active sites,   etc   ; DNA; Escherichia coli; bioactive properties; energy; flavonoids; ligands;     Show all 7 Subjects
Abstract:
... In this study, the SAPT (DFT) method is used to determine the components of the electronic interaction energies (electrostatic (Eₑₗₑ), exchange (Eₑₓ), induction (Eᵢₙd), exchange-induction (Eₑₓ₋ᵢₙd), dispersion (Edᵢₛₚ), and exchange-dispersion (Eₑₓ₋dᵢₛₚ)) between the several selected flavonoids and the important residues of the active site of Escherichia coli DNA Gyr determined by molecular docking ...
DOI:
10.1016/j.bbagen.2022.130111

16. Carbon dots with different energy levels regulate the activity of metal-free catalyst for hydrogen peroxide photoproduction

Author:
Kaiqiang Wei; Haodong Nie; Yi Li; Xiao Wang; Yan Liu; Yajie Zhao; Hong Shi; Hui Huang; Yang Liu; Zhenhui Kang
Source:
Journal of colloid and interface science 2022 v.616 pp. 769-780
ISSN:
0021-9797
Subject:
active sites,   etc   ; carbon nitride; electron transfer; energy; graphene; hydrogen peroxide; photocatalysts;     Show all 7 Subjects
Abstract:
... Artificial photoproduction of hydrogen peroxide (H₂O₂) from H₂O and O₂ by metal-free catalysts (e.g., graphitic carbon nitride) is regarded as an ultra-clean approach. Metal-free catalysts are often hindered by unpropitious rapid charge recombination and unfavorable selectivity. Herein, three carbon dots (CDs1 to CDs3) decorated modified-carbon nitride (CDs1-NCN, CDs2-NCN and CDs3-NCN) were design ...
DOI:
10.1016/j.jcis.2022.02.107

17. Catalytic Cracking of Crude Oil: Mini Review of Catalyst Formulations for Enhanced Selectivity to Light Olefins

Author:
Abdulkadir Tanimu; Gazali Tanimu; Hassan Alasiri; Abdullah Aitani
Source:
Energy & fuels 2022 v.36 no.10 pp. 5152-5166
ISSN:
1520-5029
Subject:
active sites,   etc   ; catalysts; energy; feedstocks; gasoline; hydrogen; olefin; petroleum; porosity; zeolites;     Show all 10 Subjects
Abstract:
... The direct conversion of crude oil to light olefins is considered one the cheapest and most reliable sources of petrochemical primary feedstocks. Unlike in the past when refineries operated to produce mainly transportation fuels, such as gasoline and diesel, many refineries worldwide are considering tandem production of both fuels and chemicals (particularly, light olefins). To achieve this, refin ...
DOI:
10.1021/acs.energyfuels.2c00567

18. Functionally modified chitotriosidase catalytic domain for chitin detection based on split-luciferase complementation

Author:
Daisuke Yamanaka; Kento Suzuki; Masahiro Kimura; Fumitaka Oyama; Yoshiyuki Adachi
Source:
Carbohydrate polymers 2022 v.282 pp. 119125
ISSN:
0144-8617
Subject:
active sites,   etc   ; biosensors; chitin; enzyme-linked immunosorbent assay; humans; luciferase; mutants;     Show all 7 Subjects
Abstract:
... In this study, we applied a luciferase-fragment complementation assay for chitin detection. When luciferase-fragment fused chitin-binding proteins were mixed with chitin, the reconstituted luciferase became active. The recombinant chitin-binding domain (CBD) and a functionally modified catalytic domain (CatD) of human chitotriosidase were employed for this method. We designed the CatD mutant as a ...
DOI:
10.1016/j.carbpol.2022.119125

19. Mechanistic Studies on the Single-Turnover Yeast Thiamin Pyrimidine Synthase: Characterization of the Inactive Enzyme

Author:
Rung-Yi Lai; Anushree Mondal; Dmytro Fedoseyenko; Tadhg P. Begley
Source:
Journal of the American Chemical Society 2022 v.144 no.24 pp. 10711-10717
ISSN:
1520-5126
Subject:
active sites,   etc   ; enzymes; histidine; oxygen requirement; proteomics; pyridoxal phosphate; thiamin; yeasts;     Show all 8 Subjects
Abstract:
... The eukaryotic thiamin pyrimidine synthase, THI5p, has been identified as a suicidal/single-turnover enzyme that catalyzes the conversion of its active site histidine and lysine-bound pyridoxal phosphate (PLP) to the thiamin pyrimidine (HMP-P). Here we identify the histidine and PLP fragments using bottom-up proteomics and LC-MS analysis. We also identify the active form of the iron cofactor and q ...
DOI:
10.1021/jacs.2c03322

20. A coumarin-based fluorescent probe with 4-phenylselenium as the active site for multi-channel discrimination of biothiols

Author:
Xiang-Gen Chen; Yuan Mei; Qin-Hua Song
Source:
Journal of materials chemistry B 2022 v.10 no.8 pp. 1272-1280
ISSN:
2050-7518
Subject:
active sites,   etc   ; Lewis bases; early diagnosis; fluorescence; fluorescent dyes; mass spectrometry; thiols;     Show all 7 Subjects
Abstract:
... Biological mercaptans, also known as biothiols, play their own roles in a number of important physiological processes, and the abnormal levels of biothiols are closely associated with a variety of diseases. Therefore, the selective detection of biothiols in biological systems is crucial for understanding their roles in physiological processes and the early diagnosis of diseases. In this article, w ...
DOI:
10.1039/d1tb02584h