Zobrazeno 1 - 10
of 46
pro vyhledávání: '"Erik D, Hedegård"'
Publikováno v:
Computational and Structural Biotechnology Journal, Vol 19, Iss , Pp 555-567 (2021)
Lytic polysaccharide monooxygenases (LPMOs) are enzymes that bind polysaccharides followed by an (oxidative) disruption of the polysaccharide surface, thereby boosting depolymerization. The binding process between the LPMO catalytic domain and polysa
Externí odkaz:
https://doaj.org/article/af505420ee324b779a1839e2b86989df
Autor:
Erik D. Hedegård, Ulf Ryde
Publikováno v:
ACS Omega, Vol 2, Iss 2, Pp 536-545 (2017)
Externí odkaz:
https://doaj.org/article/bda924d96d4b4c0797ea300d0d3713c3
Autor:
Erik D. Hedegård, Christine J. McKenzie, Mathias L. Skavenborg, James N. McPherson, Andrea Liberato, Christina Wegeberg, Wesley R. Browne
Publikováno v:
Wegeberg, C, Skavenborg, M L, Liberato, A, McPherson, J N, Browne, W R, Hedegård, E D & McKenzie, C J 2021, ' Engineering the Oxidative Potency of Non-Heme Iron(IV) Oxo Complexes in Water for C-H Oxidation by a cis Donor and Variation of the Second Coordination Sphere ', Inorganic Chemistry, vol. 60, no. 3, pp. 1975–1984 . https://doi.org/10.1021/acs.inorgchem.0c03441
Inorganic Chemistry, 60(3), 1975-1984. AMER CHEMICAL SOC
Inorganic Chemistry, 60(3), 1975-1984. AMER CHEMICAL SOC
A series of iron(IV) oxo complexes, which differ in the donor (CH(2)py or CH2COO-) cis to the oxo group, three with hemilabile pendant donor/second coordination sphere base/acid arms (pyH/py or ROH), have been prepared in water at pH 2 and 7. The nu(
Autor:
Christopher J. Miller, Ying-Yue Chang, James N. McPherson, Christine J. McKenzie, Christina Wegeberg, T. David Waite, Eckhard Bill, Erik D. Hedegård
Publikováno v:
McPherson, J N, Miller, C J, Wegeberg, C, Chang, Y, Hedegård, E D, Bill, E, Waite, T D & McKenzie, C J 2021, ' Cooperative Co-Activation of Water and Hypochlorite by a Non-Heme Diiron(III) Complex ', Journal of the American Chemical Society, vol. 143, no. 37, pp. 15400–15412 . https://doi.org/10.1021/jacs.1c07669
Aqueous solutions of the iron(III) complex of N,N,N′-tris(2-pyridylmethyl)ethylenediamine-N′-acetate (tpena) react with hypochlorite (ClO-) to produce the reactive high-valent [FeIV(O)(tpena)]+. Under catalytic conditions, in bicarbonate-buffered
Publikováno v:
Chemical Science
A mechanism for the formation of hydrogen peroxide by lytic polysaccharide monooxygenases (LPMOs) in the absence of substrate is proposed.
Lytic polysaccharide monooxygenases (LPMOs) are copper-containing metalloenzymes that can cleave the glyco
Lytic polysaccharide monooxygenases (LPMOs) are copper-containing metalloenzymes that can cleave the glyco
Engineering the Oxidative Potency of Non-Heme Iron(IV) Oxo Complexes in Water for C-H Oxidation by a
Autor:
Christina, Wegeberg, Mathias L, Skavenborg, Andrea, Liberato, James N, McPherson, Wesley R, Browne, Erik D, Hedegård, Christine J, McKenzie
Publikováno v:
Inorganic chemistry. 60(3)
A series of iron(IV) oxo complexes, which differ in the donor (CH
Autor:
Joel Creutzberg, Erik D. Hedegård
Publikováno v:
Physical Chemistry Chemical Physics
We report the first investigation of relativistic effects on the UV-vis spectra of two prototype complexes for so-called photo-activated chemotherapy (PACT), trans-trans-trans-[Pt(N3)2(OH)2(NH3)2] and cis-trans-cis-[Pt(N3)2(OH)2(NH3)2].In PACT, desig
Autor:
Joost N. P. van Stralen, Jon K. Laerdahl, Jógvan Magnus Haugaard Olsen, Hans Jørgen Aagaard Jensen, André Severo Pereira Gomes, Bruno Senjean, Ephraim Eliav, Marta L. Vidal, Stefan Knecht, Małgorzata Olejniczak, Erik D. Hedegård, Kenneth G. Dyall, Malaya K. Nayak, Radovan Bast, Miroslav Iliaš, Roberto Di Remigio, A. Sunaga, Ignacio Agustín Aucar, Elke Faßhauer, Benjamin Helmich-Paris, Trond Saue, Avijit Shee, Timo Fleig, Lucas Visscher, Markus Pernpointner, Christoph R. Jacob, Loïc Halbert
Publikováno v:
Saue, T, Bast, R, Gomes, A S P, Jensen, H J A, Visscher, L, Aucar, I A, Di Remigio, R, Dyall, K G, Eliav, E, Fasshauer, E, Fleig, T, Halbert, L, Hedegård, E D, Helmich-Paris, B, Iliaš, M, Jacob, C R, Knecht, S, Laerdahl, J K, Vidal, M L, Nayak, M K, Olejniczak, M, Olsen, J M H, Pernpointner, M, Senjean, B, Shee, A, Sunaga, A & van Stralen, J N P 2020, ' The DIRAC code for relativistic molecular calculations ', The Journal of chemical physics, vol. 152, no. 20, 204104, pp. 1-17 . https://doi.org/10.1063/5.0004844
Saue, T, Bast, R, Gomes, A S P, Jensen, H J A, Visscher, L, Aucar, I A, Di Remigio, R, Dyall, K G, Eliav, E, Fasshauer, E, Fleig, T, Halbert, L, Hedegård, E D, Helmich-Paris, B, Iliaš, M, Jacob, C R, Knecht, S, Laerdahl, J K, Vidal, M L, Nayak, M K, Olejniczak, M, Olsen, J M H, Pernpointner, M, Senjean, B, Shee, A, Sunaga, A & van Stralen, J N P 2020, ' The DIRAC code for relativistic molecular calculations ', The Journal of Chemical Physics, vol. 152, no. 20, 204104 . https://doi.org/10.1063/5.0004844
CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET
Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2020, 152, pp.204104. ⟨10.1063/5.0004844⟩
Journal of Chemical Physics, 2020, 152, pp.204104. ⟨10.1063/5.0004844⟩
The Journal of chemical physics, 152(20):204104, 1-17. American Institute of Physics Publising LLC
Saue, T, Bast, R, Gomes, A S P, Jensen, H J A, Visscher, L, Aucar, I A, Di Remigio, R, Dyall, K G, Eliav, E, Fasshauer, E, Fleig, T, Halbert, L, Hedegård, E D, Helmich-Paris, B, Iliaš, M, Jacob, C R, Knecht, S, Laerdahl, J K, Vidal, M L, Nayak, M K, Olejniczak, M, Olsen, J M H, Pernpointner, M, Senjean, B, Shee, A, Sunaga, A & van Stralen, J N P 2020, ' The DIRAC code for relativistic molecular calculations ', Journal of Chemical Physics, vol. 152, no. 20, 204104 . https://doi.org/10.1063/5.0004844
The Journal of Chemical Physics
Saue, T, Bast, R, Gomes, A S P, Jensen, H J A, Visscher, L, Aucar, I A, Di Remigio, R, Dyall, K G, Eliav, E, Fasshauer, E, Fleig, T, Halbert, L, Hedegård, E D, Helmich-Paris, B, Iliaš, M, Jacob, C R, Knecht, S, Laerdahl, J K, Vidal, M L, Nayak, M K, Olejniczak, M, Olsen, J M H, Pernpointner, M, Senjean, B, Shee, A, Sunaga, A & van Stralen, J N P 2020, ' The DIRAC code for relativistic molecular calculations ', The Journal of Chemical Physics, vol. 152, no. 20, 204104 . https://doi.org/10.1063/5.0004844
CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET
Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2020, 152, pp.204104. ⟨10.1063/5.0004844⟩
Journal of Chemical Physics, 2020, 152, pp.204104. ⟨10.1063/5.0004844⟩
The Journal of chemical physics, 152(20):204104, 1-17. American Institute of Physics Publising LLC
Saue, T, Bast, R, Gomes, A S P, Jensen, H J A, Visscher, L, Aucar, I A, Di Remigio, R, Dyall, K G, Eliav, E, Fasshauer, E, Fleig, T, Halbert, L, Hedegård, E D, Helmich-Paris, B, Iliaš, M, Jacob, C R, Knecht, S, Laerdahl, J K, Vidal, M L, Nayak, M K, Olejniczak, M, Olsen, J M H, Pernpointner, M, Senjean, B, Shee, A, Sunaga, A & van Stralen, J N P 2020, ' The DIRAC code for relativistic molecular calculations ', Journal of Chemical Physics, vol. 152, no. 20, 204104 . https://doi.org/10.1063/5.0004844
The Journal of Chemical Physics
DIRAC is a freely distributed general-purpose program system for 1-, 2- and 4-component relativistic molecular calculations at the level of Hartree--Fock, Kohn--Sham (including range-separated theory), multiconfigurational self-consistent-field, mult
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6a9019b4f3e44502cb9511fa2c38d0cf
https://orca.cardiff.ac.uk/id/eprint/141360/1/DIRAC_Code.pdf
https://orca.cardiff.ac.uk/id/eprint/141360/1/DIRAC_Code.pdf
Autor:
Zilvinas Rinkevicius, Erik Rosendahl Kjellgren, Nanna Holmgaard List, Erik D. Hedegård, Magnus Ringholm, Simen Reine, Stephan P. A. Sauer, Hans Jørgen Aa. Jensen, Janusz Cukras, Sonia Coriani, Kenneth Ruud, Kurt V. Mikkelsen, Olav Vahtras, Bruno Nunes Cabral Tenorio, Xin Li, Karen Oda Hjorth Minde Dundas, Thomas Bondo Pedersen, Peter Reinholdt, Patrick Norman, Radovan Bast, Trygve Helgaker, Jógvan Magnus Haugaard Olsen, Rasmus Faber, Jacob Kongsted, Roberto Di Remigio
Publikováno v:
Olsen, J M H, Reine, S, Vahtras, O, Kjellgren, E, Reinholdt, P, Hjorth Dundas, K O, Li, X, Cukras, J, Ringholm, M, Hedegård, E D, Di Remigio, R, List, N H, Faber, R, Cabral Tenorio, B N, Bast, R, Pedersen, T B, Rinkevicius, Z, Sauer, S P A, Mikkelsen, K V, Kongsted, J, Coriani, S, Ruud, K, Helgaker, T, Jensen, H J A & Norman, P 2020, ' Dalton Project : A Python platform for molecular-and electronic-structure simulations of complex systems ', The Journal of Chemical Physics, vol. 152, no. 21, 214115 . https://doi.org/10.1063/1.5144298
The Journal of Chemical Physics
Olsen, J M H, Reine, S, Vahtras, O, Kjellgren, E, Reinholdt, P, Dundas, K O H, Li, X, Cukras, J, Ringholm, M, Hedegård, E D, Di Remigio, R, List, N H, Faber, R, Tenorio, B N C, Bast, R, Pedersen, T B, Rinkevicius, Z, Sauer, S P A, Mikkelsen, K V, Kongsted, J, Coriani, S, Ruud, K, Helgaker, T, Jensen, H J A & Norman, P 2020, ' Dalton Project: A Python platform for molecular-and electronic-structure simulations of complex systems ', Journal of Chemical Physics, vol. 152, 214115 . https://doi.org/10.1063/1.5144298
The Journal of Chemical Physics
Olsen, J M H, Reine, S, Vahtras, O, Kjellgren, E, Reinholdt, P, Dundas, K O H, Li, X, Cukras, J, Ringholm, M, Hedegård, E D, Di Remigio, R, List, N H, Faber, R, Tenorio, B N C, Bast, R, Pedersen, T B, Rinkevicius, Z, Sauer, S P A, Mikkelsen, K V, Kongsted, J, Coriani, S, Ruud, K, Helgaker, T, Jensen, H J A & Norman, P 2020, ' Dalton Project: A Python platform for molecular-and electronic-structure simulations of complex systems ', Journal of Chemical Physics, vol. 152, 214115 . https://doi.org/10.1063/1.5144298
The Dalton Project provides a uniform platform access to the underlying full-fledged quantum chemistry codes Dalton and LSDalton as well as the PyFraME package for automatized fragmentation and parameterization of complex molecular environments. The
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3aae7ff72814579b7985e8d30fdd2a2f
http://hdl.handle.net/10852/78360
http://hdl.handle.net/10852/78360
Publikováno v:
Dalton Transactions
The lytic polysaccharide monooxygenase (LPMO) enzymes boost polysaccharide depolymerization through oxidative chemistry, which has fueled the hope for more energy-efficient production of biofuel. We have recently proposed a mechanism for the oxidatio