QM/MM Study Into the Mechanism of Oxidative C=C Double Bond Cleavage by Lignostilbene‐α,β‐Dioxygenase.
- Published in:
- Chemistry - A European Journal, 2024, v. 30, n. 24, p. 1, doi. 10.1002/chem.202304172
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- Article
Works by Ali, Hafiz Saqib
Results: 18
1
2
Exploring nonlinear optical properties of perylene diimide and biomolecules complexes: a computational supramolecular study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 4, p. 1, doi. 10.1007/s00214-024-03098-w
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- Article
3
A comprehensive analysis of electronic transitions in naphthalene and perylene diimide derivatives through computational methods.
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- International Journal of Quantum Chemistry, 2024, v. 124, n. 1, p. 1, doi. 10.1002/qua.27223
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- Article
4
Energy–entropy method using multiscale cell correlation to calculate binding free energies in the SAMPL8 host–guest challenge.
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- Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 8, p. 911, doi. 10.1007/s10822-021-00406-5
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- Article
5
Computational and theoretical chemistry of newly synthesized and characterized 2,2<sup>'</sup>-(5,5<sup>'</sup>-(1,4-phenylene)bis(1H-tetrazole-5,1-diyl))bis-N-acetamides.
- Published in:
- BMC Chemistry, 2023, v. 17, n. 1, p. 1, doi. 10.1186/s13065-023-01011-3
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- Article
6
Catalytic divergencies in the mechanism of L-arginine hydroxylating nonheme iron enzymes.
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- Frontiers in Chemistry, 2024, p. 1, doi. 10.3389/fchem.2024.1365494
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- Article
7
Identification of potential inhibitors targeting yellow fever virus helicase through ligand and structure-based computational studies.
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- Journal of Biomolecular Structure & Dynamics, 2025, v. 43, n. 6, p. 3031, doi. 10.1080/07391102.2023.2294839
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- Article
8
Entropy of Simulated Liquids Using Multiscale Cell Correlation.
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- Entropy, 2019, v. 21, n. 8, p. 750, doi. 10.3390/e21080750
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- Article
9
Rhodanine-3-acetamide derivatives as aldose and aldehyde reductase inhibitors to treat diabetic complications: synthesis, biological evaluation, molecular docking and simulation studies.
- Published in:
- BMC Chemistry, 2021, v. 15, n. 1, p. 1, doi. 10.1186/s13065-021-00756-z
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- Article
10
Electrostatic Perturbations in the Substrate‐Binding Pocket of Taurine/α‐Ketoglutarate Dioxygenase Determine its Selectivity.
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- Chemistry - A European Journal, 2022, v. 28, n. 9, p. 1, doi. 10.1002/chem.202104167
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- Article
11
Electrostatic Perturbations from the Protein Affect C−H Bond Strengths of the Substrate and Enable Negative Catalysis in the TmpA Biosynthesis Enzyme.
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- Chemistry - A European Journal, 2021, v. 27, n. 34, p. 8851, doi. 10.1002/chem.202100791
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- Article
12
What Determines the Selectivity of Arginine Dihydroxylation by the Nonheme Iron Enzyme OrfP?
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- Chemistry - A European Journal, 2021, v. 27, n. 5, p. 1795, doi. 10.1002/chem.202004019
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- Publication type:
- Article
13
Lignin Biodegradation by a Cytochrome P450 Enzyme: A Computational Study into Syringol Activation by GcoA.
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- Chemistry - A European Journal, 2020, v. 26, n. 57, p. 13093, doi. 10.1002/chem.202002203
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- Article
14
Spectroscopic, quantum chemical and molecular docking studies on 2,4-dimethoxy-1,3,5-triazine: a potent inhibitor of protein kinase CK2 for the development of breast cancer drug.
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- Molecular Simulation, 2020, v. 46, n. 17, p. 1340, doi. 10.1080/08927022.2020.1822526
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- Article
15
Density Functional Theory Study into the Reaction Mechanism of Isonitrile Biosynthesis by the Nonheme Iron Enzyme ScoE.
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- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 528, doi. 10.1007/s11244-021-01460-x
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- Article
16
Mechanism of Oxidative Ring‐Closure as Part of the Hygromycin Biosynthesis Step by a Nonheme Iron Dioxygenase.
- Published in:
- ChemCatChem, 2021, v. 13, n. 13, p. 3054, doi. 10.1002/cctc.202100393
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- Article
17
4‐(4‐Bromophenyl)thiazol‐2‐amine: Crystal structure determination, DFT calculations, visualizing intermolecular interactions using Hirshfeld surface analysis, and DNA binding studies.
- Published in:
- Journal of Physical Organic Chemistry, 2019, v. 32, n. 9, p. N.PAG, doi. 10.1002/poc.3968
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- Article
18
Dehydrogenative α‐Oxygenation of Cyclic Ethers by a High‐Valent Manganese(IV)‐Oxo Species.
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- European Journal of Inorganic Chemistry, 2023, v. 26, n. 5, p. 1, doi. 10.1002/ejic.202200621
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- Publication type:
- Article