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- 2024
-
Mark
Interplay of halogen bonding and solvation in protein-ligand binding
Verteramo, Maria Luisa LU ; Ignjatović, Majda Misini ; Kumar, Rohit LU ; Wernersson, Sven LU ; Ekberg, Vilhelm LU ; Wallerstein, Johan LU
; Carlström, Göran
LU
; Chadimová, Veronika
; Leffler, Hakon
LU
and Zetterberg, Fredrik
, et al.
(2024)
In iScience
27(4).
- Contribution to journal › Article
- 2023
-
Mark
Free-energy studies of ligand-binding affinities
(2023)
- Thesis › Doctoral thesis (compilation)
- 2022
-
Mark
Comparison of Grand Canonical and Conventional Molecular Dynamics Simulation Methods for Protein-Bound Water Networks
Ekberg, Vilhelm LU ; L. Samways, Marley ; Misini Ignjatović, Majda LU ; W. Essex, Jonathan and Ryde, Ulf LU
(2022)
In ACS Physical Chemistry Au
2(3).
p.247-259
- Contribution to journal › Article
- 2021
-
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
On the Use of Interaction Entropy and Related Methods to Estimate Binding Entropies
Ekberg, Vilhelm LU and Ryde, Ulf LU
(2021)
In Journal of Chemical Theory and Computation
17(8).
p.5379-5391
- 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