Computational Chemistry

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2021
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
Mark PED in 2021 : A major update of the protein ensemble database for intrinsically disordered proteins
Lazar, Tamas ; Martínez-Pérez, Elizabeth ; Quaglia, Federica ; Hatos, András ; Chemes, Lucía B. ; Iserte, Javier A. ; Méndez, Nicolás A. ; Garrone, Nicolás A. ; Saldaño, Tadeo E. and Marchetti, Julia , et al. (2021) In Nucleic Acids Research 49(D1). p.404-411
- 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 Oxygen chemistry of halogen-doped CeO₂(111)
Wolf, Matthew J. ; Larsson, Ernst D. ^LU and Hermansson, Kersti (2021) In Physical Chemistry Chemical Physics 23(35). p.19375-19385
- Contribution to journal › Article
Mark Molecular dynamics simulations of phosphorylated intrinsically disordered proteins : A force field comparison
Rieloff, Ellen ^LU and Skepö, Marie ^LU (2021) In International Journal of Molecular Sciences 22(18).
- 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 Comparison of the accuracy of DFT methods for reactions with relevance to nitrogenase
Torbjörnsson, Magne ^LU and Ryde, Ulf ^LU (2021) In Electronic Structure 3(3).
- Contribution to journal › Article
Mark Polymer-Like Self-Assembled Structures from Particles with Isotropic Interactions : Dependence upon the Range of the Attraction
Haddadi, Sara ^LU ; Lu, Hongduo ^LU ; Bäcklund, Marcus ; Woodward, Clifford E. and Forsman, Jan ^LU (2021) In Langmuir 37. p.6052-6061
- Contribution to journal › Article
Mark Fighting microbial infections with force fields: Evaluating conformational ensembles of intrinsically disordered proteins
Jephthah, Stephanie ^LU (2021)
- Thesis › Doctoral thesis (compilation)
Mark Entropy–Entropy Compensation between the Protein, Ligand, and Solvent Degrees of Freedom Fine-Tunes Affinity in Ligand Binding to Galectin-3C
Wallerstein, Johan ^LU ; Ekberg, Vilhelm ^LU ; Misini Ignjatović, Majda ^LU ; Kumar, Rohit ^LU ; Caldararu, Octav ^LU ; Peterson, Kristoffer ^LU ; Wernersson, Sven ^LU ; Brath, Ulrika ^LU ; Leffler, Hakon ^LU and Oksanen, Esko ^LU , et al. (2021) In Journal of the American Chemical Society 1(4). p.484-500
- Contribution to journal › Article

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