Computational Chemistry

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2021
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 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 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
Mark Norske bjørnebær 6. Sørlandsbjørnebær Rubus ”firmus”
Arnstein Lye, Kåre and Ryde, Ulf ^LU (2021) In Blyttia: norsk botanisk forenings tidsskrift 79(1). p.39-45
- Contribution to journal › Article
Mark Can the results of quantum refinement be improved with a continuum-solvation model?
Bergmann, Justin ^LU ; Oksanen, Esko ^LU and Ryde, Ulf ^LU (2021) In Acta Crystallographica. Section B: Structural Science 77(6). p.906-918
- 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 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 Charge Interactions in a Highly Charge-Depleted Protein
Hervø-Hansen, Stefan ^LU ; Højgaard, Casper ; Johansson, Kristoffer Enøe ; Wang, Yong ; Wahni, Khadija ; Young, David ; Messens, Joris ; Teilum, Kaare ^LU ; Lindorff-Larsen, Kresten and Winther, Jakob Rahr (2021) In Journal of the American Chemical Society 143(6). p.2500-2508
- Contribution to journal › Article
Mark Hybrids between Rubus idaeus and Rubus sect. Corylifolii and their relation to R. pruinosus and R. rosanthus
Ryde, Ulf ^LU ; Montes, Melanie S. ; Zhou, Mingyue ; Mattsson, Tore ; Burén, Tomas and Hedrén, Mikael ^LU (2021) In Nordic Journal of Botany 39(8).
- Contribution to journal › Article

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