Computational Chemistry

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2020
Mark Glutenin and gliadin, a piece in the puzzle of their structural properties in the cell described through monte carlo simulations
Markgren, Joel ^LU ; Hedenqvist, Mikael ; Rasheed, Faiza ; Skepö, Marie ^LU and Johansson, Eva (2020) In Biomolecules 10(8).
- Contribution to journal › Article
Mark Determining R_g of IDPs from SAXS Data
Rieloff, Ellen ^LU and Skepö, Marie ^LU (2020) In Methods in molecular biology (Clifton, N.J.) 2141. p.271-283
- Contribution to journal › Article
Mark Electrostatically Driven Structure Formation in Clay Dispersions
Jansson, Maria ^LU (2020)
- Thesis › Doctoral thesis (compilation)
Mark Does the crystal structure of vanadium nitrogenase contain a reaction intermediate? Evidence from quantum refinement
Cao, Lili ^LU ; Caldararu, Octav ^LU and Ryde, Ulf ^LU (2020) In Journal of Biological Inorganic Chemistry 25(6). p.847-861
- Contribution to journal › Article
Mark The DIRAC code for relativistic molecular calculations
Saue, Trond ; Bast, Radovan ; Gomes, André Severo Pereira ; Jensen, Hans Jørgen Aa ; Visscher, Lucas ; Aucar, Ignacio Agustín ; Di Remigio, Roberto ; Dyall, Kenneth G. ; Eliav, Ephraim and Fasshauer, Elke , et al. (2020) In The Journal of chemical physics 152(20). p.204104-204104
- Contribution to journal › Article
Mark Investigating the influence of relativistic effects on absorption spectra for platinum complexes with light-activated activity against cancer cells
Creutzberg, Joel ^LU and Hedegård, Erik Donovan ^LU (2020) In Physical Chemistry Chemical Physics 22(46). p.27013-27023
- Contribution to journal › Article
2019
Mark Interplay between Conformational Entropy and Solvation Entropy in Protein-Ligand Binding
Verteramo, Maria Luisa ^LU ; Stenström, Olof ^LU ; Ignjatović, Majda Misini ^LU ; Caldararu, Octav ^LU ; Olsson, Martin A. ^LU ; Manzoni, Francesco ^LU ; Leffler, Hakon ^LU ; Oksanen, Esko ^LU ; Logan, Derek T. ^LU and Nilsson, Ulf J. ^LU , et al. (2019) In Journal of the American Chemical Society 141(5). p.2012-2026
- Contribution to journal › Article
Mark Luminescence and reactivity of a charge-transfer excited iron complex with nanosecond lifetime
Kjær, Kasper Skov ^LU ; Kaul, Nidhi ; Prakash, Om ^LU ; Chábera, Pavel ^LU ; Rosemann, Nils W. ^LU ; Honarfar, Alireza ; Gordivska, Olga ^LU ; Fredin, Lisa A. ^LU ; Bergquist, Karl-Erik ^LU and Häggström, Lennart , et al. (2019) In Science 363(6424). p.249-253
- Contribution to journal › Article
Mark Assessing the Intricate Balance of Intermolecular Interactions upon Self-Association of Intrinsically Disordered Proteins
Rieloff, Ellen ^LU ; Tully, Mark D. and Skepö, Marie ^LU (2019) In Journal of Molecular Biology 431(3). p.511-523
- Contribution to journal › Article
Mark Mechanism of hydrogen peroxide formation by lytic polysaccharide monooxygenase
Caldararu, Octav ^LU ; Oksanen, Esko ^LU ; Ryde, Ulf ^LU and Hedegård, Erik D. ^LU (2019) In Chemical Science 10(2). p.576-586
- Contribution to journal › Article

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