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- 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
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
Entropy–Entropy Compensation between the Protein, Ligand, and Solvent Degrees of Freedom Fine-Tunes Affinity in Ligand Binding to Galectin-3C
- Contribution to journal › Article
- 2020
-
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
-
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
- 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
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
-
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