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2024
Mark Quantum refinement in real and reciprocal space using the Phenix and ORCA software
Lundgren, Kristoffer J.M. ^LU ; Caldararu, Octav ^LU ; Oksanen, Esko and Ryde, Ulf ^LU (2024) In IUCrJ 11(Pt 6). p.921-937
- Contribution to journal › Article
2021
Mark Neutron structures of Leishmania mexicana triosephosphate isomerase in complex with reaction-intermediate mimics shed light on the proton-shuttling steps
Kelpšas, Vinardas ^LU ; Caldararu, Octav ^LU ; Blakeley, Matthew P. ; Coquelle, Nicolas ; Wierenga, Rikkert K. ; Ryde, Ulf ^LU ; von Wachenfeldt, Claes ^LU and Oksanen, Esko ^LU (2021) In IUCrJ 8(Pt 4). p.633-643
- 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 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
2020
Mark Automated orientation of water molecules in neutron crystallographic structures of proteins
Eriksson, Axl ; Caldararu, Octav ^LU ; Ryde, Ulf ^LU and Oksanen, Esko ^LU (2020) In Acta Crystallographica Section D: Structural Biology 76. p.1025-1032
- Contribution to journal › Article
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 Water structure in solution and crystal molecular dynamics simulations compared to protein crystal structures
Caldararu, Octav ^LU ; Misini Ignjatovic, Majda ^LU ; Oksanen, Esko ^LU and Ryde, Ulf ^LU (2020) In RSC Advances 10. p.8435-8443
- Contribution to journal › Article
2019
Mark Bridging the gap between computational chemistry and macromolecular crystallography
Caldararu, Octav ^LU (2019)
- Thesis › Doctoral thesis (compilation)
Mark Are crystallographic : B-factors suitable for calculating protein conformational entropy?
Caldararu, Octav ^LU ; Kumar, Rohit ^LU ; Oksanen, Esko ^LU ; Logan, Derek T. ^LU and Ryde, Ulf ^LU (2019) In Physical Chemistry Chemical Physics 21(33). p.18149-18160
- Contribution to journal › Article
Mark Geometry and Electronic Structure of the P-Cluster in Nitrogenase Studied by Combined Quantum Mechanical and Molecular Mechanical Calculations and Quantum Refinement
Cao, Lili ^LU ; Börner, Melanie C. ; Bergmann, Justin ^LU ; Caldararu, Octav ^LU and Ryde, Ulf ^LU (2019) In Inorganic Chemistry 58(15). p.9672-9690
- Contribution to journal › Article

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