Is There a Stable Deacon Catalyst? Computational Screening Approach for the Stability of Oxide Catalysts under Harsh Conditions

ACS Catalysis ◽  
2021 ◽  
pp. 497-511
Author(s):  
Franziska Hess
Keyword(s):  
Oxide Catalysts ◽  
Computational Screening ◽  
Screening Approach ◽  
The Stability ◽  
Harsh Conditions

Hybrid Screening Approach for Very Small Fragments: X-ray and Computational Screening on FKBP51

2020 ◽  
Vol 63 (11) ◽  
pp. 5856-5864
Author(s):  
Sebastian W. Draxler ◽  
Margit Bauer ◽  
Christian Eickmeier ◽  
Simon Nadal ◽  
Herbert Nar ◽  
...  
Keyword(s):  
X Ray ◽  
Computational Screening ◽  
Screening Approach ◽  
Hybrid Screening

Discovery of new $${\varvec{Mycobacterium~tuberculosis}}$$ M y c o b a c t e r i u m t u b e r c u l o s i s proteasome inhibitors using a knowledge-based computational screening approach

2015 ◽  
Vol 19 (4) ◽  
pp. 1003-1019 ◽  
Author(s):  
Rukmankesh Mehra ◽  
Reena Chib ◽  
Gurunadham Munagala ◽  
Kushalava Reddy Yempalla ◽  
Inshad Ali Khan ◽  
...  
Keyword(s):  
Mycobacterium Tuberculosis ◽  
Proteasome Inhibitors ◽  
Knowledge Based ◽  
Computational Screening ◽  
Screening Approach

Oxidative degradation of the organometallic iron(II) complex [Fe{bis[3-(pyridin-2-yl)-1H-imidazol-1-yl]methane}(MeCN)(PMe3)](PF6)2: structure of the ligand decomposition product trappedviacoordination to iron(II)

2015 ◽  
Vol 71 (12) ◽  
pp. 1096-1099
Author(s):  
Stefan Haslinger ◽  
Alexander Pöthig ◽  
Mirza Cokoja ◽  
Fritz E. Kühn
Keyword(s):  
Decomposition Product ◽  
Oxidative Degradation ◽  
Structural Features ◽  
Heterocyclic Carbenes ◽  
Axial Position ◽  
Decomposition Products ◽  
Low Toxicity ◽  
The Stability ◽  
Harsh Conditions ◽  
Organic Decomposition

Iron is of interest as a catalyst because of its established use in the Haber–Bosch process and because of its high abundance and low toxicity. Nitrogen-heterocyclic carbenes (NHC) are important ligands in homogeneous catalysis and iron–NHC complexes have attracted increasing attention in recent years but still face problems in terms of stability under oxidative conditions. The structure of the iron(II) complex [1,1′-bis(pyridin-2-yl)-2,2-bi(1H-imidazole)-κN3][3,3′-bis(pyridin-2-yl-κN)-1,1′-methanediylbi(1H-imidazol-2-yl-κC2)](trimethylphosphane-κP)iron(II) bis(hexafluoridophosphate), [Fe(C17H14N6)(C16H12N6)(C3H9P)](PF6)2, features coordination by an organic decomposition product of a tetradentate NHC ligand in an axial position. The decomposition product, a C—C-coupled biimidazole, is trapped by coordination to still-intact iron(II) complexes. Insights into the structural features of the organic decomposition products might help to improve the stability of oxidation catalysts under harsh conditions.

scholarly journals Discovery of Acid-Stable Oxygen Evolution Catalysts : High-throughput Computational Screening of Equimolar Bimetallic Oxides

2020 ◽  
Author(s):  
Seoin Back ◽  
Kevin Tran ◽  
Zachary Ulissi
Keyword(s):  
Oxygen Evolution ◽  
High Throughput ◽  
High Throughput Screening ◽  
Noble Metals ◽  
Cost Effective ◽  
Oxide Catalysts ◽  
Computational Screening ◽  
Energy Conversion Systems ◽  
Acid Stable ◽  
Bimetallic Oxides

Discovering acid-stable, cost-effective and active catalysts for oxygen evolution reaction (OER) is critical since this reaction is bottlenecking many electrochemical energy conversion systems. Current systems use extremely expensive iridium oxide catalysts. Identifying Ir-free or catalysts with reduced Ir-composition has been suggested as goals, but no systematic strategy to discover such catalysts has been reported. In this work, we performed high-throughput computational screening to investigate bimetalic oxide catalysts with space groups derived from those of IrO$_x$, identified promising OER catalysts predicted to satisfy all the desired properties: Co-Ir, Fe-Ir and Mo-Ir bimetallic oxides. We find that for the given crystal structures explored, it is essential to include noble metals to maintain the acid-stability, although one-to-one mixing of noble and non-noble metal oxides could keep the materials survive under the acidic conditions. Based on the calculated results, we provide insights to efficiently perform future high-throughput screening to discover catalysts with desirable properties.

scholarly journals Discovery of Acid-Stable Oxygen Evolution Catalysts : High-throughput Computational Screening of Equimolar Bimetallic Oxides

2020 ◽  
Author(s):  
Seoin Back ◽  
Kevin Tran ◽  
Zachary Ulissi
Keyword(s):  
Oxygen Evolution ◽  
High Throughput ◽  
High Throughput Screening ◽  
Noble Metals ◽  
Cost Effective ◽  
Oxide Catalysts ◽  
Computational Screening ◽  
Energy Conversion Systems ◽  
Acid Stable ◽  
Bimetallic Oxides

Discovering acid-stable, cost-effective and active catalysts for oxygen evolution reaction (OER) is critical since this reaction is bottlenecking many electrochemical energy conversion systems. Current systems use extremely expensive iridium oxide catalysts. Identifying Ir-free or catalysts with reduced Ir-composition has been suggested as goals, but no systematic strategy to discover such catalysts has been reported. In this work, we performed high-throughput computational screening to investigate bimetalic oxide catalysts with space groups derived from those of IrO$_x$, identified promising OER catalysts predicted to satisfy all the desired properties: Co-Ir, Fe-Ir and Mo-Ir bimetallic oxides. We find that for the given crystal structures explored, it is essential to include noble metals to maintain the acid-stability, although one-to-one mixing of noble and non-noble metal oxides could keep the materials survive under the acidic conditions. Based on the calculated results, we provide insights to efficiently perform future high-throughput screening to discover catalysts with desirable properties.

scholarly journals Erratum to: Discovery of new Mycobacterium tuberculosis proteasome inhibitors using a knowledge-based computational screening approach

2015 ◽  
Vol 20 (1) ◽  
pp. 367-367 ◽  
Author(s):  
Rukmankesh Mehra ◽  
Reena Chib ◽  
Gurunadham Munagala ◽  
Kushalava Reddy Yempalla ◽  
Inshad Ali Khan ◽  
...  
Keyword(s):  
Mycobacterium Tuberculosis ◽  
Proteasome Inhibitors ◽  
Knowledge Based ◽  
Computational Screening ◽  
Screening Approach

scholarly journals A High-Throughput Screening Approach for the Optoelectronic Properties of Conjugated Polymers

2018 ◽  
Author(s):  
Liam Wilbraham ◽  
Enrico Berardo ◽  
Lukas Turcani ◽  
Kim Jelfs ◽  
Martijn Zwijnenburg
Keyword(s):  
Conjugated Polymers ◽  
Electronic Properties ◽  
High Throughput ◽  
High Throughput Screening ◽  
Density Functional ◽  
Computational Cost ◽  
Quality Data ◽  
Minor Variation ◽  
Computational Screening ◽  
Screening Approach

<p>We propose a general high-throughput computational screening approach for the optical and electronic properties of conjugated polymers. This approach makes use of the recently developed xTB family of low-computational-cost density functional tight-binding methods from Grimme and co-workers, calibrated here to (TD-)DFT data computed for a representative diverse set of (co-)polymers. Parameters drawn from the resulting calibration using a linear model can then be applied to the xTB derived results for new polymers, thus generating near DFT-quality data with orders of magnitude reduction in computational cost. As a result, after an initial computational investment for calibration, this approach can be used to quickly and accurately screen on the order of thousands of polymers for target applications. We also demonstrate that the (opto)electronic properties of the conjugated polymers show only a very minor variation when considering different conformers and that the results of high-throughput screening are therefore expected to be relatively insensitive with respect to the conformer search methodology applied.</p>

scholarly journals In silico Study of Potential Non-oxime Reactivator for Sarin-inhibited Human Acetylcholinesterase

2021 ◽  
Vol 29 (3) ◽  
Author(s):  
Rauda A. Mohamed ◽  
Keat Khim Ong ◽  
Norhana Abdul Halim ◽  
Noor Azilah Mohd Kasim ◽  
Siti Aminah Mohd Noor ◽  
...  
Keyword(s):  
Binding Energy ◽  
In Silico ◽  
Docking Study ◽  
Dynamics Simulation ◽  
Nucleophilic Attack ◽  
Organophosphate Poisoning ◽  
Nipecotic Acid ◽  
Computational Screening ◽  
The Stability ◽  
New Compounds

The search for new compounds other than oxime as potential reactivator that is effective upon organophosphate poisoning treatments is desired. The less efficacy of oxime treatment has been the core factor. Fourteen compounds have been screened via in silico approach for their potential as sarin-inhibited human acetylcholinesterase poisoning antidotes. The selection of the compounds to be synthesized based on this computational screening, reduces the time and cost needed. To perform the docking study of sarin-inhibited acetylcholinesterase and reactivator-sarin inhibited acetylcholinesterase complexations, a bioinformatics tool was used. Estimation of the nucleophilic attack distance and binding energy of fourteen potential compounds with sarin inhibited acetylcholinesterase complexes to determine their antidote capacities was carried out using Autodock. A commercially available antidote, 2-PAM was used for the comparison. The best docked-pose was further examined with molecular dynamics simulation. Apart from being lipophilic, a compound with a carboxylic acid, (R)-Boc-nipecotic acid is shown to exhibit 6.29 kcal/mol binding energy with 8.778 Å distance of nucleophilic attack. The stability and flexibility of the sarin-inhibited acetylcholinesterase, complexed with (R)-Boc-nipecotic acid suggests this compound should be tested experimentally as a new, promising antidote for sarin-inhibited acetylcholinesterase poisoning.

scholarly journals Extremophile – An Adaptive Strategy for Extreme Conditions and Applications

2020 ◽  
Vol 21 (2) ◽  
pp. 96-110 ◽  
Author(s):  
Isha Kohli ◽  
Naveen C. Joshi ◽  
Swati Mohapatra ◽  
Ajit Varma
Keyword(s):  
Molecular Mechanisms ◽  
Adaptive Strategy ◽  
Temperature Tolerance ◽  
Extreme Conditions ◽  
Structural Genomic ◽  
Genomic Features ◽  
The Stability ◽  
Harsh Conditions ◽  
Enhanced Stability ◽  
Extremes Of Temperature

The concurrence of microorganisms in niches that are hostile like extremes of temperature, pH, salt concentration and high pressure depends upon novel molecular mechanisms to enhance the stability of their proteins, nucleic acids, lipids and cell membranes. The structural, physiological and genomic features of extremophiles that make them capable of withstanding extremely selective environmental conditions are particularly fascinating. Highly stable enzymes exhibiting several industrial and biotechnological properties are being isolated and purified from these extremophiles. Successful gene cloning of the purified extremozymes in the mesophilic hosts has already been done. Various extremozymes such as amylase, lipase, xylanase, cellulase and protease from thermophiles, halothermophiles and psychrophiles are of industrial interests due to their enhanced stability at forbidding conditions. In this review, we made an attempt to point out the unique features of extremophiles, particularly thermophiles and psychrophiles, at the structural, genomic and proteomic levels, which allow for functionality at harsh conditions focusing on the temperature tolerance by them.

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