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- 2018
-
Mark
Elucidation of Hydrogen Bonding Patterns in Ligand-Free, Lactose- and Glycerol-Bound Galectin-3C by Neutron Crystallography to Guide Drug Design
Manzoni, Francesco LU ; Wallerstein, Johan LU
; Schrader, Tobias E
; Ostermann, Andreas
; Coates, Leighton
; Akke, Mikael
LU
; Blakeley, Matthew P
; Oksanen, Esko
LU
and Logan, Derek T
LU
(2018)
In Journal of Medicinal Chemistry
61(10).
p.4412-4420
- 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
-
Mark
Aggregate Size Dependence of Amyloid Adsorption onto Charged Interfaces
Tesei, Giulio LU ; Hellstrand, Erik LU ; Sanagavarapu, Kalyani LU ; Linse, Sara LU ; Sparr, Emma LU ; Vácha, Robert and Lund, Mikael LU
(2018)
In Langmuir
34(4).
p.1266-1273
- 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
Prediction of binding poses to FXR using multi-targeted docking combined with molecular dynamics and enhanced sampling
- 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
Cu/Zn Superoxide Dismutase Forms Amyloid Fibrils under Near-Physiological Quiescent Conditions : The Roles of Disulfide Bonds and Effects of Denaturant
Khan, Ashhar LU ; Respondek, Michal LU ; Kjellström, Sven LU ; Deep, Shashank ; Linse, Sara LU and Akke, Mikael LU
(2017)
In ACS Chemical Neuroscience
8(9).
p.2019-2026
- Contribution to journal › Article
-
Mark
Scaling behaviour and rate-determining steps in filamentous self-assembly
- Contribution to journal › Article