| People | Locations | Statistics |
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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Buehl, Michael
University of St Andrews
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (15/15 displayed)
- 2023Electrochemical activation applied to perovskite titanate fibres to yield supported alloy nanoparticles for electrocatalytic applicationcitations
- 202313C pNMR shifts of MOFs based on Cu(II)-paddlewheel dimers - DFT predictions for spin-½ defectscitations
- 2022Electrochemical activation applied to perovskite titanate fibres to yield supported alloy nanoparticles for electrocatalytic applicationcitations
- 2021Synthetic and structural study of peri -substituted phosphine-arsinescitations
- 2021Synthetic and structural study of peri-substituted phosphine-arsinescitations
- 2021Synthetic and structural study of peri-substituted phosphine-arsinescitations
- 2019A study of through-space and through-bond JPP coupling in a rigid nonsymmetrical bis(phosphine) and its metal complexescitations
- 2018A study of through-space and through-bond JPP coupling in a rigid nonsymmetrical bis(phosphine) and its metal complexescitations
- 2018A study of through-space and through-bond J PP coupling in a rigid nonsymmetrical bis(phosphine) and its metal complexescitations
- 2016Rhodium(III) and iridium(III) half-sandwich complexes with tertiary arsine and stibine ligandscitations
- 2016Insights into structure and redox potential of lignin peroxidase from QM/MM calculationscitations
- 2016Peri-substituted phosphorus-tellurium systems – an experimental and theoretical investigation of the P∙∙∙Te through-space interactioncitations
- 2015Rhodium(III) and iridium(III) half-sandwich complexes with tertiary arsine and stibine ligandscitations
- 2015Peri-substituted phosphorus-tellurium systems – an experimental and theoretical investigation of the P∙∙∙Te through-space interactioncitations
- 2015Peri-substituted phosphorus-tellurium systems – an experimental and theoretical investigation of the P∙∙∙Te through-space interactioncitations
Places of action
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article
Insights into structure and redox potential of lignin peroxidase from QM/MM calculations
Abstract
The authors wish to thank EaStCHEM, the School of Chemistry and the EPSRC (grant code EP/J018139/1) for funding ; Redox potentials are computed for the active form (compound I) of lignin peroxidase (LiP) using a suitable QM/MM methodology (B3LYP/SDD/6-311G**//BP86/SVP:CHARMM). Allowing for dynamic conformational averaging, a potential of 0.67(33) V relative to ferrocenium/ferrocene is obtained for the active form with its oxoiron(IV) core. The computed redox potential is very sensitive to the charge distribution around the active site: protonation of titratable residues close to the metal center increases the redox potential, thereby rationalising the known pH dependence of LiP activity. A simple MM-charge deletion scheme is used to identify residues that are critical for the redox potential. Two mutant proteins are studied through homology modelling, E40Q and D183N, which are predicted to have an increased redox potential by 140 mV and 190 mV, respectively, relative to the wild type. These mutant proteins are thus promising targets for synthesis and further exploration toward a rational design of biocatalytic systems for oxidative degradation of lignin. ; Peer reviewed