Search

Your search keyword '"Aliev, Abil E."' showing total 161 results
Start Over Author "Aliev, Abil E." Publication Year Range Last 10 years
161 results on '"Aliev, Abil E."'

2. P and Fe doping, a strategy to develop light and magnetic responsive multifunctional materials: The case of LiMn2O4

Author

Arabolla Rodríguez, Renier, Avila Santos, Manuel, Aliev, Abil E., Walton, Richard I., Tavera Carrasco, Luis A., Pérez Cappe, Eduardo L., González Montiel, Marlene, Pérez Reyes, Edgar O., Della Santina Mohallem, Nelcy, Kashtiban, Reza J., Mosqueda Laffita, Yodalgis, Leyva Insunza, Carolina, Shearing, Paul R., and Brett, Dan J.L.

Published
2024
Full Text
View/download PDF

4. Competitive Intramolecular Hydrogen Bonding: Offering Molecules a Choice.

Author

Sun, Yu, Morton, Evelyn R., Bhabha, Hunaida, Clark, Ewan R., Bučar, Dejan‐Krešimir, Barros‐Metlova, Victoria, Gould, Jamie A., Aliev, Abil E., and Haynes, Cally J. E.

Subjects
DRUG design, CONFORMATIONAL analysis, DENSITY functional theory, HYDROGEN bonding, SOLVENT analysis
Abstract

The conformational preferences of N‐((6‐methylpyridin‐2‐yl)carbamothioyl)benzamide were studied in solution, the gas phase and the solid state via a combination of NMR, density functional theory (DFT) and single crystal X‐ray techniques. This acyl thiourea derivative can adopt two classes of low energy conformation, each stabilized by a different 6‐membered intramolecular hydrogen bond (IHB) pseudoring. Analysis in different solvents revealed that the conformational preference of this molecule is polarity dependent, with increasingly polar environments yielding a higher proportion of the minor conformer containing an NH⋅⋅⋅N IHB. The calculated barrier to interconversion is consistent with dynamic behaviour at room temperature, despite the propensity of 6‐membered IHB pseudorings to be static. This work demonstrates that introducing competitive IHB pathways can render static IHBs more dynamic and that such systems could have potential as chameleons in drug design. [ABSTRACT FROM AUTHOR]

Published
2024
Full Text
View/download PDF

6. P and Fe doping, a strategy to develop light and magnetic responsive multifunctional materials: the case of LiMn2O4

Author

Rodríguez, Renier Arabolla, primary, Santos, Manuel Avila, additional, Aliev, Abil E., additional, Walton, Richard I., additional, Carrasco, Luis A. Tavera, additional, Cappe, Eduardo L. Perez, additional, Montiel, Marlene González, additional, Reyex, Edgar O. Pérez, additional, Mohallem, Nelcy Della Santina, additional, Kashtiban, Reza J., additional, Laffita, Yodalgis Mosqueda, additional, Insunza, Carolina Leyva, additional, Shearing, Paul R, additional, and Brett, Dan J.L., additional

Published
2023
Full Text
View/download PDF

14. Quantification of the Strength of π‐Noncovalent Interactions in Molecular Balances using Density Functional Methods.

Author

Nunar, Luka and Aliev, Abil E.

Subjects
*DENSITY functionals, *MOLECULAR interactions, *CONFORMERS (Chemistry), *SULFHYDRYL group, *CONFORMATIONAL analysis, *DOUBLE bonds, *HYDROXYL group
Abstract

Different molecular balances were designed previously to compare noncovalent interactions. However, some balances are difficult to synthesise and there is a need for developing a computational approach. In this work, we probe noncovalent interactions of π systems using DFT methods to assess their reliability in reproducing experimentally measured conformer populations. Based on our results, the PW6B95D3 functional performed best, followed by M11L and ωB97XD. Additionally, the simulation of the rotation of the hydroxyl group revealed stabilising OH⋯Alkyne and OH⋯Nitrile interactions that are difficult to identify experimentally. These methods were then applied to compare the strengths of sulfur⋯π interactions in molecules which have not been explored experimentally. Compared to the hydroxyl counterpart, the simulation of the thiol group rotation showed that the geometry of the conformer with the two sulfur lone pairs oriented towards the aromatic ring or the double bond is stabilised, suggesting that S(LP)⋯π interactions can be attractive in nature. The ability of sulfur to rearrange its electronic surrounding to form an attractive interaction with π systems, including those with either electron‐donating or withdrawing groups, was also confirmed. Overall, the results show a promising future for both qualitative and quantitative assessments of the strengths of noncovalent interactions using selected DFT techniques. [ABSTRACT FROM AUTHOR]

Published
2023
Full Text
View/download PDF

17. Unearthing the unique stability of thiophosphonium-C-terminal cysteine adducts on peptides and proteins.

Author

Spears, Richard J., Chrzastek, Alina, Yap, Steven Y., Karu, Kersti, Aliev, Abil E., Baker, James R., and Chudasama, Vijay

Subjects
PEPTIDES, SMALL molecules, PROTEINS, CYSTEINE, CHEMOSELECTIVITY
Abstract

Herein we report a fundamental discovery on the use of tris(dialkylamino)phosphine reagents for peptide and protein modification. We discovered that C-terminal thiophosphonium species, which are uniquely stable, could be selectively and rapidly generated from their disulfide counterparts. In sharp and direct contrast, internal thiophosphonium species rapidly degrade to dehydroalanine. We demonstrate this remarkable chemoselectivity on a bis-cysteine model peptide, and the formation of a stable C-terminal-thiophosphonium adduct on an antibody fragment, as well as characterise the species in various small molecule/peptide studies. [ABSTRACT FROM AUTHOR]

Published
2022
Full Text
View/download PDF

19. Understanding spontaneous dissolution of crystalline layered carbon nitride for tuneable photoluminescent solutions and glasses

Author

Clancy, Adam J., primary, Suter, Theo M., additional, Taylor, Alaric, additional, Bhattacharya, Sayantan, additional, Miller, Thomas S., additional, Brázdová, Veronika, additional, Aliev, Abil E., additional, Chauvet, Adrien A. P., additional, Corà, Furio, additional, Howard, Christopher A., additional, and McMillan, Paul F., additional

Published
2021
Full Text
View/download PDF

30. Tuning Reactivity in Pd‐catalysed C(sp3)‐H Arylations via Directing Group Modifications and Solvent Selection.

Author

Coomber, Charlotte E., Porter, Michael J., Aliev, Abil E., Smith, Peter D., and Sheppard, Tom D.

Subjects
ARYLATION, AMINES, PALLADIUM
Abstract

The palladium‐catalysed sp3 C−H arylation of a selection of saturated amine scaffolds was investigated using substituted picolinamide directing groups. On the bornylamine scaffold, highly selective monoarylation takes place using unsubstituted picolinamide or 3‐methylpicolinamide, whereas a double C−H arylation occurs with other substituents present, becoming a significant product with 3‐trifluoromethylpicolinamide. DFT calculations were used to help rationalise the effect of directing groups on the C−H palladation steps which were found experimentally to be irreversible. The substituted picolinamide directing groups were also examined on acyclic amine scaffolds and in many cases increased yields and selectivity could be obtained using methylpicolinamides. For a selection of other amine scaffolds, the yield of C−H arylation could be improved significantly using 3‐methylpicolinamide as the directing group and/or 3‐methylpentan‐3‐ol as the solvent [ABSTRACT FROM AUTHOR]

Published
2020
Full Text
View/download PDF

31. Motional timescale predictions by molecular dynamics simulations: Case study using proline and hydroxyproline sidechain dynamics

Author

Aliev, Abil E, Kulke, Martin, Khaneja, Harmeet S, Chudasama, Vijay, Sheppard, Tom D, and Lanigan, Rachel M

Subjects
Quantitative Biology::Biomolecules, Proline, Ubiquitin, biomolecular force field, Amino Acid Motifs, conformational analysis, Articles, molecular dynamics simulations, Molecular Dynamics Simulation, NMR, proteins, Hydroxyproline, peptides, Humans, Thermodynamics, structure, Amino Acid Sequence, Nuclear Magnetic Resonance, Biomolecular, Algorithms
Abstract

We propose a new approach for force field optimizations which aims at reproducing dynamics characteristics using biomolecular MD simulations, in addition to improved prediction of motionally averaged structural properties available from experiment. As the source of experimental data for dynamics fittings, we use 13C NMR spin-lattice relaxation times T1 of backbone and sidechain carbons, which allow to determine correlation times of both overall molecular and intramolecular motions. For structural fittings, we use motionally averaged experimental values of NMR J couplings. The proline residue and its derivative 4-hydroxyproline with relatively simple cyclic structure and sidechain dynamics were chosen for the assessment of the new approach in this work. Initially, grid search and simplexed MD simulations identified large number of parameter sets which fit equally well experimental J couplings. Using the Arrhenius-type relationship between the force constant and the correlation time, the available MD data for a series of parameter sets were analyzed to predict the value of the force constant that best reproduces experimental timescale of the sidechain dynamics. Verification of the new force-field (termed as AMBER99SB-ILDNP) against NMR J couplings and correlation times showed consistent and significant improvements compared to the original force field in reproducing both structural and dynamics properties. The results suggest that matching experimental timescales of motions together with motionally averaged characteristics is the valid approach for force field parameter optimization. Such a comprehensive approach is not restricted to cyclic residues and can be extended to other amino acid residues, as well as to the backbone. Proteins 2014; 82:195–215. © 2013 Wiley Periodicals, Inc.

Published
2014

32. Sulfur-Directed Olefin Oxidations: Observation of Divergent Reaction Mechanisms in the Palladium-Mediated Acetoxylation of Unsaturated Thioacetals

Author

Mann, Sam E., Aliev, Abil E., Tizzard, Graham J., and Sheppard, Tom D.

Abstract

The Pd-mediated oxidation of unsaturated thioacetals gives either allyl or vinyl esters, depending on the substrate structure. We report the characterization of a range of sulfur-stabilized palladium intermediates via a combined computational and experimental NMR approach, demonstrating that the oxidation proceeds via two divergent reaction mechanisms. We were also able to synthesize an unusual σ-bound Pd complex, via acetoxypalladation of an unsaturated dithiane, which was characterized by X-ray crystallography.

Published
2024
Full Text
View/download PDF

43. Synthesis of novel and potent vorapaxar analogues

Author

Knight, Emily, primary, Robinson, Eifion, additional, Smoktunowicz, Natalia, additional, Chambers, Rachel C., additional, Aliev, Abil E., additional, Inglis, Graham G., additional, Chudasama, Vijay, additional, and Caddick, Stephen, additional

Published
2016
Full Text
View/download PDF

45. Noncovalent Interactions of π Systems with Sulfur: The Atomic Chameleon of Molecular Recognition.

Author

Motherwell, William B., Moreno, Rafael B., Pavlakos, Ilias, Arendorf, Josephine R. T., Arif, Tanzeel, Aliev, Abil E., Tizzard, Graham J., and Coles, Simon J.

Subjects
PI (The number), STACKING interactions, SULFUR analysis, SULFUR spectra, ATOMIC structure
Abstract

Abstract: The relative strength of noncovalent interactions between a thioether sulfur atom and various π systems in designed top pan molecular balances was determined by NMR spectroscopy. Compared to its oxygen counterpart, the sulfur atom displays a remarkable ability to interact with almost equal facility over the entire range of π systems studied, with the simple alkene emerging as the most powerful partner. With the exception of the O⋅⋅⋅heteroarene interaction, all noncovalent interactions of sulfur with π systems are favoured over oxygen. [ABSTRACT FROM AUTHOR]

Published
2018
Full Text
View/download PDF

46. Pharaoh's Serpents: New Insights into a Classic Carbon Nitride Material.

Author

d'Aleo, Anita, Suter, Theo, Aliev, Abil E., Sella, Andrea, McMillan, Paul F., and Miller, Thomas S.

Subjects
MERCURY thiolates, COMBUSTION, CARBON, NITRIDES, CHEMICAL reactions, SEMICONDUCTORS
Abstract

The combustion of mercury(II) thiocyanate to form 'Pharaoh's serpents' is a spectacular reaction first described nearly two centuries ago. The large volume of distinctive yellow branches that grow from a tiny quantity of flaming reactants makes this an enchanting demonstration, often used to depict the magic of chemistry. In recent years several videos of this bizarre process have 'gone viral' online. Formally, the reaction should yield a carbon nitride with the ideal formula C3N4 along with HgS. However, since early characterization attempts there has been little further study of the materials produced. Herein we apply modern characterization techniques to reinvestigate the nature of the carbon nitride and its intimate relationship to the HgS produced. The HgS phase forms nanoparticles that decorate the surfaces of a C3N4 foam matrix. Both of these compounds are important wide-gap semiconductors and we propose that the 'Pharaoh's serpents reaction' could be used to produce a potentially important heterojunction nanocomposite materials that could be useful optoelectronic and photocatalytic applications. [ABSTRACT FROM AUTHOR]

Published
2017
Full Text
View/download PDF

Catalog

Books, media, physical & digital resources
See catalog results