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- 2018
-
Mark
Conformational Entropy of FK506 Binding to FKBP12 Determined by Nuclear Magnetic Resonance Relaxation and Molecular Dynamics Simulations
- Contribution to journal › Article
-
Mark
Can MM/GBSA calculations be sped up by system truncation?
Misini Ignjatović, Majda LU ; Mikulskis, Paulius LU ; Söderhjelm, Pär LU and Ryde, Ulf LU
(2018)
In Journal of Computational Chemistry
39(7).
p.361-372
- Contribution to journal › Article
-
Mark
Protein-water interactions studied by molecular dynamics simulations
(2018)
- Thesis › Doctoral thesis (compilation)
-
Mark
Chemical Shifts of the Carbohydrate Binding Domain of Galectin-3 from Magic Angle Spinning NMR and Hybrid Quantum Mechanics/Molecular Mechanics Calculations
Kraus, Jodi ; Gupta, Rupal ; Yehl, Jenna ; Lu, Manman ; Case, David A. ; Gronenborn, Angela M. ; Akke, Mikael LU
and Polenova, Tatyana
(2018)
In Journal of Physical Chemistry B
122(11).
p.2931-2939
- Contribution to journal › Article
-
Mark
Backbone 1H, 13C, and 15N resonance assignments of the ligand binding domain of the human wildtype glucocorticoid receptor and the F602S mutant variant
Köhler, Christian ; Carlström, Göran LU
; Tångefjord, Stefan
; Papavoine, Tineke
; Lepistö, Matti
; Edman, Karl
and Akke, Mikael
LU
(2018)
In Biomolecular NMR Assignments
12(2).
p.263-268
- Contribution to journal › Article
-
Mark
Designing interactions by control of protein-ligand complex conformation : Tuning arginine-arene interaction geometry for enhanced electrostatic protein-ligand interactions
Noresson, A. L. LU ; Aurelius, O. LU ; Öberg, C. T. LU ; Engström, O. ; Sundin, A. P. LU ; Håkansson, M. ; Stenström, O. LU ; Akke, M. LU
; Logan, D. T.
LU
and Leffler, H.
LU
, et al.
(2018)
In Chemical Science
9(4).
p.1014-1021
- Contribution to journal › Article
-
Mark
Systematic Tuning of Fluoro-galectin-3 Interactions Provides Thiodigalactoside Derivatives with Single-Digit nM Affinity and High Selectivity
Peterson, Kristoffer LU ; Kumar, Rohit LU ; Stenström, Olof LU ; Verma, Priya ; Verma, Prashant R. LU ; Håkansson, Maria ; Kahl-Knutsson, Barbro LU ; Zetterberg, Fredrik ; Leffler, Hakon LU and Akke, Mikael LU
, et al.
(2018)
In Journal of Medicinal Chemistry
61(3).
p.1164-1175
- Contribution to journal › Article
- 2017
-
Mark
Resolving the problem of trapped water in binding cavities : prediction of host–guest binding free energies in the SAMPL5 challenge by funnel metadynamics
- Contribution to journal › Article
-
Mark
Theory of water-proton spin relaxation in complex biological systems
(2017)
- Thesis › Doctoral thesis (compilation)
-
Mark
Site-selective 13C labeling of histidine and tryptophan using ribose
- Contribution to journal › Article