Addressing metalloenzymes for clean energy production with advanced embedding schemes and quantum mechanical methods

Información del proyecto

MetEmbed

Identificador del acuerdo de subvención: 745967

DOI 10.3030/745967

Proyecto cerrado

Fecha de la firma de la CE 7 Marzo 2017

Fecha de inicio 1 Agosto 2018

Fecha de finalización 30 Enero 2021

Financiado con arreglo a

• EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions

Coste total € 173 857,20

Aportación de la UE € 173 857,20

Coordinado por

LUNDS UNIVERSITET
Sweden

Publicaciones

Peer reviewed articles (10)

Is density functional theory accurate for lytic polysaccharide monooxygenase enzymes?

Autores: Ernst D. Larsson, Geng Dong, Valera Veryazov, Ulf Ryde, Erik D. Hedegård
Publicado en: Dalton Transactions, Edición 49/5, 2020, Página(s) 1501-1512, ISSN 1477-9226
Editor: Royal Society of Chemistry
DOI: 10.1039/c9dt04486h

Triplet excitation energies from multiconfigurational short-range density-functional theory response calculations

Autores: Erik Rosendahl Kjellgren, Erik Donovan Hedegård, Hans Jørgen Aagaard Jensen
Publicado en: The Journal of Chemical Physics, Edición 151/12, 2019, Página(s) 124113, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/1.5119312

Investigating the influence of relativistic effects on absorption spectra for platinum complexes with light-activated activity against cancer cells

Autores: Joel Creutzberg, Erik Donovan Hedegård
Publicado en: Physical Chemistry Chemical Physics, Edición 22/46, 2020, Página(s) 27013-27023, ISSN 1463-9076
Editor: Royal Society of Chemistry
DOI: 10.1039/d0cp05143h

Molecular mechanism of lytic polysaccharide monooxygenases

Autores: Erik Donovan Hedegård, Ulf Ryde
Publicado en: Chemical Science, Edición 9/15, 2018, Página(s) 3866-3880, ISSN 2041-6520
Editor: Royal Society of Chemistry
DOI: 10.1039/c8sc00426a

The DIRAC code for relativistic molecular calculations

Autores: Trond Saue, Radovan Bast, André Severo Pereira Gomes, Hans Jørgen Aa. Jensen, Lucas Visscher, Ignacio Agustín Aucar, Roberto Di Remigio, Kenneth G. Dyall, Ephraim Eliav, Elke Fasshauer, Timo Fleig, Loïc Halbert, Erik Donovan Hedegård, Benjamin Helmich-Paris, Miroslav Iliaš, Christoph R. Jacob, Stefan Knecht, Jon K. Laerdahl, Marta L. Vidal, Malaya K. Nayak, Małgorzata Olejniczak, Jógvan Ma
Publicado en: The Journal of Chemical Physics, Edición 152/20, 2020, Página(s) 204104, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/5.0004844

The role of the active site tyrosine in the mechanism of lytic polysaccharide monooxygenase

Autores: Aina McEvoy, Joel Creutzberg, Raushan K. Singh, Morten J. Bjerrum, Erik D. Hedegård
Publicado en: Chemical Science, Edición 12/1, 2021, Página(s) 352-362, ISSN 2041-6520
Editor: Royal Society of Chemistry
DOI: 10.1039/d0sc05262k

Estimating the accuracy of calculated electron paramagnetic resonance hyperfine couplings for a lytic polysaccharide monooxygenase

Autores: Yusuf A. Theibich, Stephan P.A. Sauer, Leila Lo Leggio, Erik D. Hedegård
Publicado en: Computational and Structural Biotechnology Journal, Edición 19, 2021, Página(s) 555-567, ISSN 2001-0370
Editor: Elsevier
DOI: 10.1016/j.csbj.2020.12.014

Multiconfigurational short-range density-functional theory for open-shell systems

Autores: Erik Donovan Hedegård, Julien Toulouse, Hans Jørgen Aagaard Jensen
Publicado en: The Journal of Chemical Physics, Edición 148/21, 2018, Página(s) 214103, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/1.5013306

Mechanism of hydrogen peroxide formation by lytic polysaccharide monooxygenase

Autores: Octav Caldararu, Esko Oksanen, Ulf Ryde, Erik D. Hedegård
Publicado en: Chemical Science, Edición 10/2, 2019, Página(s) 576-586, ISSN 2041-6520
Editor: Royal Society of Chemistry
DOI: 10.1039/c8sc03980a

Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems

Autores: Jógvan Magnus Haugaard Olsen, Simen Reine, Olav Vahtras, Erik Kjellgren, Peter Reinholdt, Karen Oda Hjorth Dundas, Xin Li, Janusz Cukras, Magnus Ringholm, Erik D. Hedegård, Roberto Di Remigio, Nanna H. List, Rasmus Faber, Bruno Nunes Cabral Tenorio, Radovan Bast, Thomas Bondo Pedersen, Zilvinas Rinkevicius, Stephan P. A. Sauer, Kurt V. Mikkelsen, Jacob Kongsted, Sonia Coriani, Kenneth Ruud, Tryg
Publicado en: The Journal of Chemical Physics, Edición 152/21, 2020, Página(s) 214115, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/1.5144298