Computational Chemistry

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2021
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 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 Coarse-grained and atomistic modelling of phosphorylated intrinsically disordered proteins
Rieloff, Ellen ^LU (2021)
- Thesis › Doctoral thesis (compilation)
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 On the Thermodynamic Solvation of Biomolecules in Solution
Hervö Hansen, Stefan ^LU (2021)
- Thesis › Doctoral thesis (compilation)
Mark Design of robust 2,2′-bipyridine ligand linkers for the stable immobilization of molecular catalysts on silicon(111) surfaces
Johnson, Samantha ; Blakemore, James D. ; Brunschwig, Bruce S. ; Lewis, Nathan S. ; Gray, Harry B. ; Goddard, William A., III and Persson, Petter ^LU (2021) In Physical Chemistry Chemical Physics 23(16). p.9921-9929
- Contribution to journal › Article
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
Mark Resonant X-ray photo-oxidation of light-harvesting iron (II/III) N-heterocyclic carbene complexes
Temperton, Robert H. ^LU ; Guo, Meiyuan ^LU ; D’Acunto, Giulio ^LU ; Johansson, Niclas ^LU ; Rosemann, Nils W. ^LU ; Prakash, Om ^LU ; Wärnmark, Kenneth ^LU ; Schnadt, Joachim ^LU ; Uhlig, Jens ^LU and Persson, Petter ^LU (2021) In Scientific Reports 11(1).
- 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

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