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- 2019
-
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
-
Mark
Two aspects of simulating disorder
(2019)
- Thesis › Licentiate thesis
-
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
-
Mark
Bridging the gap between computational chemistry and macromolecular crystallography
(2019)
- Thesis › Doctoral thesis (compilation)
-
Mark
Excited State Dynamics of Bistridentate and Trisbidentate RuII Complexes of Quinoline-Pyrazole Ligands
- Contribution to journal › Article
-
Mark
Why does sulfite reductase employ siroheme?
Brânzanic, Adrian M.V. ; Ryde, Ulf LU
and Silaghi-Dumitrescu, Radu
(2019)
In Chemical Communications
55(93).
p.14047-14049
- Contribution to journal › Article
-
Mark
OpenMolcas : From Source Code to Insight
- Contribution to journal › Scientific review
-
Mark
Pyridine-cyanoanthracene bonded exciplex
Bolaño, Iria LU ; Naderi, Fereshteh and Veryazov, Valera LU
(2019)
International Conference of Computational Methods in Sciences and Engineering 2019, ICCMSE 2019
In AIP Conference Proceedings
2186.
- Chapter in Book/Report/Conference proceeding › Paper in conference proceeding
-
Mark
Host-Guest Relative Binding Affinities at Density-Functional Theory Level from Semiempirical Molecular Dynamics Simulations
Wang, Meiting ; Mei, Ye and Ryde, Ulf LU
(2019)
In Journal of Chemical Theory and Computation
15(4).
p.2659-2671
- Contribution to journal › Article
-
Mark
Temperature Dependence of Intrinsically Disordered Proteins in Simulations : What are We Missing?
Jephthah, S. LU ; Staby, L. ; Kragelund, B. B. and Skepö, M. LU
(2019)
In Journal of Chemical Theory and Computation
15(4).
p.2672-2683
- Contribution to journal › Article