Computational Chemistry

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2021
Mark Quantum-refinement studies of the bidentate ligand of V‑nitrogenase and the protonation state of CO-inhibited Mo‑nitrogenase
Bergmann, Justin ^LU ; Oksanen, Esko ^LU and Ryde, Ulf ^LU (2021) In Journal of Inorganic Biochemistry 219.
- Contribution to journal › Article
Mark Critical evaluation of a crystal structure of nitrogenase with bound N₂ ligands
Bergmann, Justin ^LU ; Oksanen, Esko ^LU and Ryde, Ulf ^LU (2021) In Journal of Biological Inorganic Chemistry 26(2-3). p.341-353
- Contribution to journal › Article
Mark Impact of arginine−phosphate interactions on the reentrant condensation of disordered proteins
Lenton, Samuel ^LU ; Hervø-Hansen, Stefan ^LU ; Popov, Anton M. ; Tully, Mark D. ; Lund, Mikael ^LU and Skepö, Marie ^LU (2021) In Biomacromolecules 22(4). p.1532-1544
- Contribution to journal › Article
Mark Building polymer-like clusters from colloidal particles with isotropic interactions, in aqueous solution
Haddadi, Sara ^LU ; Skepö, Marie ^LU ; Jannasch, Patric ^LU ; Manner, Sophie ^LU and Forsman, Jan ^LU (2021) In Journal of Colloid and Interface Science 581. p.669-681
- Contribution to journal › Article
Mark The Effects of Chain Length on the Structural Properties of Intrinsically Disordered Proteins in Concentrated Solutions
Fagerberg, Eric ^LU ; Mansson, Linda K. ^LU ; Lenton, Samuel ^LU and Skepo, Marie ^LU (2021) In Journal of Physical Chemistry B 124(52). p.11843-11853
- Contribution to journal › Article
Mark The role of the active site tyrosine in the mechanism of lytic polysaccharide monooxygenase
Mcevoy, Aina ; Creutzberg, Joel ^LU ; Singh, Raushan K. ; Bjerrum, Morten J. and Hedegård, Erik D. ^LU (2021) In Chemical Science 12(1). p.352-362
- Contribution to journal › Article
Mark Two-Substrate Glyoxalase i Mechanism : A Quantum Mechanics/Molecular Mechanics Study
Jafari, Sonia ; Ryde, Ulf ^LU and Irani, Mehdi ^LU (2021) In Inorganic Chemistry p.303-314
- Contribution to journal › Article
Mark Photofunctionality of iron(III) N-heterocyclic carbenes and related d⁵ transition metal complexes
Chábera, Pavel ^LU ; Lindh, Linnea ^LU ; Rosemann, Nils W. ^LU ; Prakash, Om ^LU ; Uhlig, Jens ^LU ; Yartsev, Arkady ^LU ; Wärnmark, Kenneth ^LU ; Sundström, Villy ^LU and Persson, Petter ^LU (2021) In Coordination Chemistry Reviews 426.
- Contribution to journal › Scientific review
Mark Self-Diffusive Properties of the Intrinsically Disordered Protein Histatin 5 and the Impact of Crowding Thereon : A Combined Neutron Spectroscopy and Molecular Dynamics Simulation Study
Fagerberg, Eric ^LU ; Lenton, Samuel ^LU ; Nylander, Tommy ^LU ; Seydel, Tilo and Skepö, Marie ^LU (2021) In Journal of Physical Chemistry B
- Contribution to journal › Article
Mark Microsecond Photoluminescence and Photoreactivity of a Metal-Centered Excited State in a Hexacarbene-Co(III) Complex
Kaufhold, Simon ^LU ; Rosemann, Nils W. ^LU ; Chábera, Pavel ^LU ; Lindh, Linnea ^LU ; Bolanõ Losada, Iria ^LU ; Uhlig, Jens ^LU ; Pascher, Torbjörn ^LU ; Strand, Daniel ^LU ; Wärnmark, Kenneth ^LU and Yartsev, Arkady ^LU , et al. (2021) In Journal of the American Chemical Society p.1307-1312
- Contribution to journal › Article

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