Computational Chemistry
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- 2026
-
Mark
Numerical studies of strong protein interactions
Vinterbladh, Isabel LU
(2026)
- Thesis › Licentiate thesis
- 2025
-
Mark
Minimal structural perturbation of Histatin 5 in crowded environments : Insights from small-angle X-ray scattering, dynamic light scattering, and computer simulations
Fagerberg, Eric LU ; Holmqvist, Peter LU ; Lenton, Samuel LU ; Pernot, Petra and Skepö, Marie LU
(2025)
In Journal of Colloid and Interface Science
700.
- Contribution to journal › Article
-
Mark
Unraveling the conformational landscape of amyloid precursor protein intracellular domain
- Contribution to journal › Article
-
Mark
Reproducibility of QM/MM Calculations for the SARS-CoV-2 Main Protease
Sun, Xiaoli LU and Ryde, Ulf LU
(2025)
In Journal of Chemical Theory and Computation
21(15).
p.7711-7723
- Contribution to journal › Article
-
Mark
On the existence of prewetting in supracritical fluid mixtures
- Contribution to journal › Article
-
Mark
Predicting Reduction Potentials of Blue Copper Proteins Using Quantum Mechanical Calculations
Dehabadi, Maryam Haji ; Irani, Mehdi LU and Ryde, Ulf LU
(2025)
In Inorganic Chemistry
64(8).
p.3917-3929
- Contribution to journal › Article
-
Mark
Multidimensional Decomposition and Ensemble Modeling of Histatin 1 and Its Siblings : Detailing Structure and Biological Function Using an Integrative Approach
Svensson, Oskar LU ; Gerelli, Yuri and Skepö, Marie LU
(2025)
In Journal of Chemical Information and Modeling
65(13).
p.7089-7101
- Contribution to journal › Article
-
Mark
Critical evaluation of three cryo-EM structures of particulate methane monooxygenase by quantum refinement
Yuvaraj, Gayathri LU ; Lundgren, Kristoffer J.M. LU ; Veenman, Elija LU ; Oksanen, Esko LU and Ryde, Ulf LU
(2025)
In Acta crystallographica. Section D, Structural biology
81.
p.605-620
- Contribution to journal › Article
-
Mark
Protonation State of Active-Site Histidines, Reaction Mechanism and Stereoselectivity in β-Alanine Synthase : A Computational Study
Meelua, Wijitra ; Ryde, Ulf LU
and Jitonnom, Jitrayut
(2025)
In Journal of Physical Chemistry B
129(23).
p.5664-5673
- Contribution to journal › Article
-
Mark
Captivating bimolecular photoredox dynamics of a ligand-to-metal charge transfer complex
Wegeberg, Christina LU ; Calvet, Neus A. LU
; Krafft, Mila
LU
; Chábera, Pavel
LU
; Yartsev, Arkady
LU
and Persson, Petter
LU
(2025)
In Chemical Science
16(46).
p.21975-21990
- Contribution to journal › Article