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 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 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 Fighting microbial infections with force fields: Evaluating conformational ensembles of intrinsically disordered proteins
Jephthah, Stephanie ^LU (2021)
- Thesis › Doctoral thesis (compilation)
Mark QM/MM Study of the Catalytic Reaction of Myrosinase; Importance of Assigning Proper Protonation States of Active-Site Residues
Jafari, Sonia ; Ryde, Ulf ^LU and Irani, Mehdi ^LU (2021) In Journal of Chemical Theory and Computation 17(3). p.1822-1841
- Contribution to journal › Article
Mark Confinement-induced fluid-fluid phase transitions in simple fluid mixtures, under bulk supra-critical conditions
Haddadi, Sara ^LU ; Woodward, Clifford E. and Forsman, Jan ^LU (2021) In Fluid Phase Equilibria 540.
- Contribution to journal › Article
Mark Structural transitions at electrodes, immersed in simple ionic liquid models
Lu, Hongduo ^LU ; Stenberg, Samuel ^LU ; Woodward, Clifford E. and Forsman, Jan ^LU (2021) In Soft Matter 17(14). p.3876-3885
- Contribution to journal › Article
Mark Exploring ligand dynamics in protein crystal structures with ensemble refinement
Caldararu, Octav ^LU ; Ekberg, Vilhelm ^LU ; Logan, Derek T. ^LU ; Oksanen, Esko ^LU and Ryde, Ulf ^LU (2021) In Acta Crystallographica Section D: Structural Biology 77. p.1099-1115
- Contribution to journal › Article
Mark Modelling Biomolecular Interactions of Protein Solutions : Combining Theories and Experiments
Polimeni, Marco ^LU (2021)
- Thesis › Doctoral thesis (compilation)
Mark On the Thermodynamic Solvation of Biomolecules in Solution
Hervö Hansen, Stefan ^LU (2021)
- Thesis › Doctoral thesis (compilation)

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