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- 2019
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Mark
Substituted polyfluoroaryl interactions with an arginine side chain in galectin-3 are governed by steric-, desolvation and electronic conjugation effects
Kumar, Rohit LU ; Peterson, Kristoffer LU ; Misini Ignjatović, Majda LU ; Leffler, Hakon LU ; Ryde, Ulf LU
; Nilsson, Ulf J.
LU
and Logan, Derek T.
LU
(2019)
In Organic and Biomolecular Chemistry
17(5).
p.1081-1089
- Contribution to journal › Article
-
Mark
Structure and Energetics of Ligand–Fluorine Interactions with Galectin-3 Backbone and Side-Chain Amides : Insight into Solvation Effects and Multipolar Interactions
Kumar, Rohit LU ; Ignjatović, Majda Misini LU ; Peterson, Kristoffer LU ; Olsson, Martin LU ; Leffler, Hakon LU ; Ryde, Ulf LU
; Nilsson, Ulf J.
LU
and Logan, Derek T.
LU
(2019)
In ChemMedChem
14(16).
p.1528-1536
- Contribution to journal › Article
- 2018
-
Mark
Binding free energies in the SAMPL6 octa-acid host–guest challenge calculated with MM and QM methods
Caldararu, Octav LU ; Olsson, Martin A. LU ; Misini Ignjatović, Majda LU ; Wang, Meiting and Ryde, Ulf LU
(2018)
In Journal of Computer-Aided Molecular Design
32(10).
p.1027-1046
- 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
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