Computational Chemistry

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2021
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 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 effect of multisite phosphorylation on the conformational properties of intrinsically disordered proteins
Rieloff, Ellen ^LU and Skepö, Marie ^LU (2021) In International Journal of Molecular Sciences 22(20).
- Contribution to journal › Article
Mark Dye-sensitized solar cells based on Fe N-heterocyclic carbene photosensitizers with improved rod-like push-pull functionality
Lindh, Linnea ^LU ; Gordivska, Olga ^LU ; Persson, Samuel ^LU ; Michaels, Hannes ; Fan, Hao ^LU ; Chábera, Pavel ^LU ; Rosemann, Nils W. ^LU ; Gupta, Arvind Kumar ^LU ; Benesperi, Iacopo and Uhlig, Jens ^LU , et al. (2021) In Chemical Science 12(48). p.16035-16053
- Contribution to journal › Article
Mark Overcharging and Free Energy Barriers for Equally Charged Surfaces Immersed in Salt Solutions
Stenberg, Samuel ^LU and Forsman, Jan ^LU (2021) In Langmuir 37(49). p.14360-14368
- Contribution to journal › Article
Mark Electrostatics Drive Oligomerization and Aggregation of Human Interferon Alpha-2a
Pohl, Christin ^LU ; Polimeni, Marco ^LU ; Indrakumar, Sowmya ; Streicher, Werner ; Peters, Günther H.J. ; Nørgaard, Allan ; Lund, Mikael ^LU and Harris, Pernille (2021) In Journal of Physical Chemistry B 125(50). p.13657-13669
- Contribution to journal › Article
Mark Virtual cell model for osmotic pressure calculation of charged biomolecules
Polimeni, Marco ^LU ; Pasquier, Coralie ^LU and Lund, Mikael ^LU (2021) In Journal of Chemical Physics 155(19).
- Contribution to journal › Article
Mark Neutron structures of Leishmania mexicana triosephosphate isomerase in complex with reaction-intermediate mimics shed light on the proton-shuttling steps
Kelpšas, Vinardas ^LU ; Caldararu, Octav ^LU ; Blakeley, Matthew P. ; Coquelle, Nicolas ; Wierenga, Rikkert K. ; Ryde, Ulf ^LU ; von Wachenfeldt, Claes ^LU and Oksanen, Esko ^LU (2021) In IUCrJ 8(Pt 4). p.633-643
- Contribution to journal › Article

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