| Catalytic mechanism of aromatic nitration by cytochrome P450 TxtE: involvement of a ferric-peroxynitrite intermediate S Louka, SM Barry, DJ Heyes, MQE Mubarak, HS Ali, LM Alkhalaf, ... Journal of the American Chemical Society 142 (37), 15764-15779, 2020 | 63 | 2020 |
| Local charge distributions, electric dipole moments, and local electric fields influence reactivity patterns and guide regioselectivities in α-ketoglutarate-dependent non-heme … SP De Visser, G Mukherjee, HS Ali, CV Sastri Accounts of chemical research 55 (1), 65-74, 2021 | 49 | 2021 |
| Negative catalysis/non-Bell-Evans-Polanyi reactivity by metalloenzymes: Examples from mononuclear heme and non-heme iron oxygenases SP de Visser, YT Lin, HS Ali, UK Bagha, G Mukherjee, CV Sastri Coordination Chemistry Reviews 439, 213914, 2021 | 42 | 2021 |
| Lignin biodegradation by a cytochrome P450 enzyme: A computational study into syringol activation by GcoA HS Ali, RH Henchman, SP de Visser Chemistry–A European Journal 26 (57), 13093-13102, 2020 | 35 | 2020 |
| Electrostatic perturbations in the substrate‐binding pocket of taurine/α‐ketoglutarate dioxygenase determine its selectivity HS Ali, SP de Visser Chemistry–A European Journal 28 (9), e202104167, 2022 | 34 | 2022 |
| How do electrostatic perturbations of the protein affect the bifurcation pathways of substrate hydroxylation versus desaturation in the nonheme iron-dependent viomycin … HS Ali, RH Henchman, J Warwicker, SP de Visser The Journal of Physical Chemistry A 125 (8), 1720-1737, 2021 | 33 | 2021 |
| What determines the selectivity of arginine dihydroxylation by the nonheme iron enzyme OrfP? HS Ali, RH Henchman, SP de Visser Chemistry–A European Journal 27 (5), 1795-1809, 2021 | 30 | 2021 |
| Electrostatic perturbations from the protein affect C− H bond strengths of the substrate and enable negative catalysis in the TmpA biosynthesis enzyme YT Lin, HS Ali, SP de Visser Chemistry–A European Journal 27 (34), 8851-8864, 2021 | 23 | 2021 |
| Cross-linking of aromatic phenolate groups by cytochrome P450 enzymes: A model for the biosynthesis of vancomycin by OxyB HS Ali, RH Henchman, SP de Visser Organic & Biomolecular Chemistry 18 (24), 4610-4618, 2020 | 19 | 2020 |
| 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 N Akram, A Mansha, R Premkumar, AM Franklin Benial, S Asim, SZ Iqbal, ... Molecular Simulation 46 (17), 1340-1353, 2020 | 18 | 2020 |
| Entropy of simulated liquids using multiscale cell correlation HS Ali, J Higham, RH Henchman Entropy 21 (8), 750, 2019 | 18 | 2019 |
| A combined experimental and theoretical analysis of the solid-state supramolecular self-assembly of N-(2, 4-dichlorophenyl)-1-naphthamide: Synthesis, anticholinesterase … M Kazmi, A Ibrar, HS Ali, M Ghufran, A Wadood, U Flörke, J Simpson, ... Journal of Molecular Structure 1197, 458-470, 2019 | 17 | 2019 |
| Mechanism of Oxidative Ring‐Closure as Part of the Hygromycin Biosynthesis Step by a Nonheme Iron Dioxygenase HS Ali, RH Henchman, SP de Visser ChemCatChem 13 (13), 3054-3066, 2021 | 14 | 2021 |
| Glutarate hydroxylation by the carbon starvation-induced protein D: A computational study into the stereo-and regioselectivities of the reaction SB Han, HS Ali, SP de Visser Inorganic Chemistry 60 (7), 4800-4815, 2021 | 14 | 2021 |
| How external perturbations affect the chemoselectivity of substrate activation by cytochrome P450 OleT JE AS Chowdhury, HS Ali, AS Faponle, SP de Visser Physical Chemistry Chemical Physics 22 (46), 27178-27190, 2020 | 14 | 2020 |
| Energy–entropy method using multiscale cell correlation to calculate binding free energies in the SAMPL8 host–guest challenge HS Ali, A Chakravorty, J Kalayan, SP de Visser, RH Henchman Journal of computer-aided molecular design 35, 911-921, 2021 | 13 | 2021 |
| Comparison of free-energy methods to calculate the barriers for the nucleophilic substitution of alkyl halides by hydroxide HS Ali, J Higham, SP De Visser, RH Henchman The Journal of Physical Chemistry B 124 (31), 6835-6842, 2020 | 12 | 2020 |
| Rhodanine-3-acetamide derivatives as aldose and aldehyde reductase inhibitors to treat diabetic complications: synthesis, biological evaluation, molecular docking and … MM Bacha, H Nadeem, S Zaib, S Sarwar, A Imran, SU Rahman, HS Ali, ... BMC chemistry 15 (1), 28, 2021 | 11 | 2021 |
| Structure-based virtual screening of dipeptidyl peptidase 4 inhibitors and their in vitro analysis SU Rahman, HS Ali, B Jafari, S Zaib, A Hameed, YMSA Al-Kahraman, ... Computational Biology and Chemistry 91, 107326, 2021 | 11 | 2021 |
| How Does the Nonheme Iron Enzyme NapI React through l-Arginine Desaturation Rather Than Hydroxylation? A Quantum Mechanics/Molecular Mechanics Study HS Ali, J Warwicker, SP de Visser ACS Catalysis 13 (16), 10705-10721, 2023 | 10 | 2023 |
Sam de VisserUniversity of ManchesterVerified email at manchester.ac.uk
