Computational Chemistry

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2023
Mark N2 binding to the E0–E4 states of nitrogenase
Jiang, Hao ^LU and Ryde, Ulf ^LU (2023) In Dalton Transactions 52(26). p.9104-9120
- Contribution to journal › Article
Mark A computational study of the reaction mechanism and stereospecificity of dihydropyrimidinase
Meelua, Wijitra ; Wanjai, Tanchanok ; Thinkumrob, Natechanok ; Oláh, Julianna ; Cairns, James R.Ketudat ; Hannongbua, Supa ; Ryde, Ulf ^LU and Jitonnom, Jitrayut (2023) In Physical Chemistry Chemical Physics 25(12). p.8767-8778
- Contribution to journal › Article
Mark Computational Studies of Metalloenzymes
Torbjörnsson, Magne ^LU (2023)
- Thesis › Doctoral thesis (compilation)
Mark Comparison of force fields to study the zinc-finger containing protein NPL4, a target for disulfiram in cancer therapy
Scrima, Simone ; Tiberti, Matteo ; Ryde, Ulf ^LU ; Lambrughi, Matteo and Papaleo, Elena (2023) In Biochimica et Biophysica Acta - Proteins and Proteomics 1871(4).
- Contribution to journal › Article
Mark Interaction of a Histidine-Rich Antimicrobial Saliva Peptide with Model Cell Membranes : The Role of Histidines
Eriksson Skog, Amanda ^LU ; Corucci, Giacomo ; Tully, Mark D ; Fragneto, Giovanna ; Gerelli, Yuri and Skepö, Marie ^LU (2023) In Langmuir : the ACS journal of surfaces and colloids 39(22). p.7694-7706
- Contribution to journal › Article
Mark Competing dynamics of intramolecular deactivation and bimolecular charge transfer processes in luminescent Fe(iii) N-heterocyclic carbene complexes
Rosemann, Nils W. ^LU ; Lindh, Linnea ^LU ; Bolaño Losada, Iria ^LU ; Kaufhold, Simon ^LU ; Prakash, Om ^LU ; Ilic, Aleksandra ^LU ; Schwarz, Jesper ^LU ; Wärnmark, Kenneth ^LU ; Chábera, Pavel ^LU and Yartsev, Arkady ^LU , et al. (2023) In Chemical Science 14(13). p.3569-3579
- Contribution to journal › Article
Mark Histidine oxidation in lytic polysaccharide monooxygenase
Torbjörnsson, Magne ^LU ; Hagemann, Marlisa M. ^LU ; Ryde, Ulf ^LU and Hedegård, Erik Donovan ^LU (2023) In Journal of Biological Inorganic Chemistry
- Contribution to journal › Article
Mark A method to capture the large relativistic and solvent effects on the UV-vis spectra of photo-activated metal complexes
Creutzberg, Joel ^LU and Hedegård, Erik Donovan ^LU (2023) In Physical Chemistry Chemical Physics 25(8). p.6153-6163
- Contribution to journal › Article
Mark Simulations of phase transitions and capacitance, of simple ionic fluids in porous electrodes
Stenberg, Samuel ^LU ; Vo, Phuong ; Woodward, Clifford E. and Forsman, Jan ^LU (2023) In Electrochimica Acta 437.
- Contribution to journal › Article
Mark Quantum Mechanical Calculations of Redox Potentials of the Metal Clusters in Nitrogenase
Jiang, Hao ^LU ; Svensson, Oskar K. G. ^LU and Ryde, Ulf ^LU (2023) In Molecules 28(1).
- Contribution to journal › Article

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