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- 2020
-
Mark
FragHAR : Towards ab initio quantum-crystallographic X-ray structure refinement for polypeptides and proteins
Justin, Bergmann LU ; Davidson, Max ; Oksanen, Esko LU ; Ryde, Ulf LU
and Jayatilaka, Dylan
(2020)
In IUCrJ
7(2).
p.158-165
- Contribution to journal › Article
-
Mark
Unifying viscous and inertial regimes of discontinuous shear thickening suspensions
- Contribution to journal › Article
-
Mark
The DIRAC code for relativistic molecular calculations
- Contribution to journal › Article
- 2019
-
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
A thiocarbonate sink on the enzymatic energy landscape of aerobic CO oxidation? Answers from DFT and QM/MM models of Mo–Cu CO-dehydrogenases
Rovaletti, Anna ; Bruschi, Maurizio ; Moro, Giorgio ; Cosentino, Ugo ; Ryde, Ulf LU
and Greco, Claudio
LU
(2019)
In Journal of Catalysis
p.201-205
- Contribution to journal › Article
-
Mark
Assessing self-association of intrinsically disordered proteins by coarse-grained simulations and SAXS
(2019)
- Thesis › Licentiate thesis
-
Mark
Theoretical studies of protein-ligand binding
(2019)
- Thesis › Doctoral thesis (compilation)
-
Mark
Evaluation of the Tactoid Formation in Clay Systems
(2019)
- Thesis › Licentiate thesis
-
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
-
Mark
Luminescence and reactivity of a charge-transfer excited iron complex with nanosecond lifetime
- Contribution to journal › Article