Insight into detailed mechanism of the atmospheric reaction of imidogen with hydroxyl: a computational study

We investigate the mechanism of direct CO2 hydrogenation to methanol on Pd (111), (100) and (110) surfaces using density functional theory (DFT), providing insight into the reactivity of CO2 on Pd-based catalysts. The initial chemisorption of CO2, forming a partially charged CO2δ-, is weakly endothermic on a Pd (111) surface, with an adsorption energy of 0.06 eV, and slightly exothermic on Pd (100) and (110) surfaces, with adsorption energies of -0.13 and -0.23 eV, respectively. Based on Mulliken analysis, we attribute the low stability of CO2δ- on the Pd (111) surface to a negative charge that accumulates on the surface Pd atoms interacting directly with the CO2δ- adsorbate. For the reaction of the adsorbed species on the Pd surface, HCOOH hydrogenation to H2COOH is predicted to be the rate determining step of the conversion to methanol in all cases, with activation barriers of 1.35, 1.26, and 0.92 eV on Pd (111), (100) and (110) surfaces, respectively.

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Computational Study of HCV p7 Channel: Insight into a New Strategy for HCV Inhibitor Design

Interdisciplinary Sciences Computational Life Sciences ◽

10.1007/s12539-018-0306-3 ◽

2018 ◽

Vol 11 (2) ◽

pp. 292-299 ◽

Cited By ~ 1

Author(s):

Beili Ying ◽

Shichao Pang ◽

Junchen Yang ◽

Yang Zhong ◽

Jingfang Wang

Keyword(s):

Computational Study ◽

Inhibitor Design ◽

New Strategy ◽

P7 Channel ◽

Insight Into

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Mechanistic Insight into Construction of Axially Chiral Biaryls via Palladium/Chiral Norbornene Cooperative Catalysis: a DFT-Based Computational Study

Catalysis Science & Technology ◽

10.1039/d1cy01863a ◽

2021 ◽

Author(s):

Xuexiang Ma ◽

Aili Feng ◽

Chengbu Liu ◽

Dongju Zhang

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Computational Study ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Cooperative Catalysis ◽

Mechanistic Insight ◽

Aryl Bromides ◽

Axially Chiral ◽

Insight Into

Density functional theory calculations were performed on a prototype of three-component reactions involving aryl iodides, 2,6-substituted aryl bromides, and acrylates to understand the construction of axially chiral biaryls through the...

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Indomethacin Increases Quercetin Affinity for Human Serum Albumin: A Combined Experimental and Computational Study and Its Broader Implications

International Journal of Molecular Sciences ◽

10.3390/ijms21165740 ◽

2020 ◽

Vol 21 (16) ◽

pp. 5740

Author(s):

Hrvoje Rimac ◽

Tana Tandarić ◽

Robert Vianello ◽

Mirza Bojić

Keyword(s):

Human Serum Albumin ◽

Serum Albumin ◽

Human Serum ◽

Binding Site ◽

Binding Sites ◽

Quantum Chemical ◽

Computational Study ◽

The Body ◽

Active Concentration ◽

Insight Into

Human serum albumin (HSA) is the most abundant carrier protein in the human body. Competition for the same binding site between different ligands can lead to an increased active concentration or a faster elimination of one or both ligands. Indomethacin and quercetin both bind to the binding site located in the IIA subdomain. To determine the nature of the HSA-indomethacin-quercetin interactions, spectrofluorometric, docking, molecular dynamics studies, and quantum chemical calculations were performed. The results show that the indomethacin and quercetin binding sites do not overlap. Moreover, the presence of quercetin does not influence the binding constant and position of indomethacin in the pocket. However, binding of quercetin is much more favorable in the presence of indomethacin, with its position and interactions with HSA significantly changed. These results provide a new insight into drug-drug interactions, which can be important in situations when displacement from HSA or other proteins is undesirable or even desirable. This principle could also be used to deliberately prolong or shorten the xenobiotics’ half-life in the body, depending on the desired outcomes.

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Mechanistic Insight into Palladium-Catalyzed Carbocyclization-Functionalization of Bisallene: A Computational Study

ChemCatChem ◽

10.1002/cctc.201801934 ◽

2019 ◽

Vol 11 (4) ◽

pp. 1228-1237 ◽

Cited By ~ 12

Author(s):

Jing Zhang ◽

Chunhui Shan ◽

Kang Lv ◽

Lei Zhu ◽

Yuanyuan Li ◽

...

Keyword(s):

Computational Study ◽

Mechanistic Insight ◽

Palladium Catalyzed ◽

Insight Into

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Computational Study of Inclusion Burst via the Proton Sponge Hypothesis

ASME 2010 Conference on Smart Materials, Adaptive Structures and Intelligent Systems, Volume 1 ◽

10.1115/smasis2010-3756 ◽

2010 ◽

Author(s):

Eric Freeman ◽

Lisa Mauck Weiland ◽

Wilson S. Meng

Keyword(s):

Computational Study ◽

Burst Release ◽

System Of Equations ◽

Biological Applications ◽

Proton Sponge ◽

System Of Differential Equations ◽

Governing Equations ◽

Stiff System ◽

Broad Array ◽

Insight Into

Biological proteins embedded in either a biological or an engineered membrane will actively maintain electrochemical balance across that membrane through transport of fluid and charge. While membrane studies are often planar, in nature they typically take the form of inclusions (∼spherical). Study and ultimately manipulation of the protein transporter types and density, and interior/exterior states of these inclusions lend insight into burst mechanisms appropriate to a broad array of engineering and biological applications, such as intracellular burst release of a vaccine. To explore these phenomena the governing equations of each transporter, as well as the membrane state are established. The result is a model requiring the simultaneous solution of a stiff system of differential equations. Presented is the computational solution of this system of equations for a specific burst scenario — the hypothesis that a proton sponge may be employed to expedite intracellular burst release of a DNA vaccine is explored.

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Ligand effects on electronic structure and bonding in U(iii) coordination complexes: a combined MCD, EPR and computational study

Dalton Transactions ◽

10.1039/d0dt02929g ◽

2020 ◽

Vol 49 (41) ◽

pp. 14401-14410

Author(s):

Nikki J. Wolford ◽

Xiaojuan Yu ◽

Suzanne C. Bart ◽

Jochen Autschbach ◽

Michael L. Neidig

Keyword(s):

Electronic Structure ◽

Computational Study ◽

Coordination Complexes ◽

Ligand Effects ◽

Structure And Bonding ◽

Insight Into

Spectroscopy and theory enable broader insight into electronic structure and bonding in U(iii) coordination complexes, focusing on systems with Tp* ligands.

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A new insight into the zinc-dependent DNA-cleavage by the colicin E7 nuclease: a crystallographic and computational study

Metallomics ◽

10.1039/c4mt00195h ◽

2014 ◽

Vol 6 (11) ◽

pp. 2090-2099 ◽

Cited By ~ 4

Author(s):

Anikó Czene ◽

Eszter Tóth ◽

Eszter Németh ◽

Harm Otten ◽

Jens-Christian N. Poulsen ◽

...

Keyword(s):

Crystal Structure ◽

Dna Cleavage ◽

Catalytic Mechanism ◽

Computational Study ◽

Colicin E7 ◽

Insight Into

The crystal structure of a colicin E7 metallonuclease mutant complemented by QM/MM calculations suggests an alternative catalytic mechanism of Zn2+-containing HNH nucleases.

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Mechanistic insight into the selective trans-1,4-polymerization of butadiene by terpyridine–iron(II) complexes — A computational study

Canadian Journal of Chemistry ◽

10.1139/v09-101 ◽

2009 ◽

Vol 87 (10) ◽

pp. 1392-1405 ◽

Cited By ~ 17

Author(s):

Sven Tobisch

Keyword(s):

Density Functional ◽

Computational Study ◽

Dft Method ◽

Chain Growth ◽

Functional Theory ◽

The Density Functional Theory ◽

Insertion Mechanism ◽

Trans Regulation ◽

Insight Into

The density functional theory (DFT) method has been employed to unravel mechanistic intricacies of the 1,4-polymerization of 1,3-butadiene mediated by the [(η3-RC3H4)FeII(C15H11N3)(η2-C4H6)]+ terpyridine–iron(II) active catalyst species. The π-allyl-insertion mechanism is operative for chain growth, whilst the alternative σ-allyl-insertion mechanism has been explicitly demonstrated as being inoperable. This study elucidates the mechanism of cis–trans regulation and unveils the factors that govern the observed high trans-1,4 stereoselectivity, in particular, the discriminative role of allylic isomerization. An atactic trans-1,4-polydiene is expected from polymerization of a terminally monosubstituted butadiene, the experimental results of which have not been reported thus far.

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