Computational Chemistry
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- 2018
-
Mark
Assessing the stability of free-energy perturbation calculations by performing variations in the method
Manzoni, Francesco LU and Ryde, Ulf LU
(2018)
In Journal of Computer-Aided Molecular Design
32(4).
p.529-536
- Contribution to journal › Article
-
Mark
Arginine "magic" : Guanidinium Like-Charge Ion Pairing from Aqueous Salts to Cell Penetrating Peptides
Vazdar, Mario ; Heyda, Jan ; Mason, Philip E. ; Tesei, Giulio LU ; Allolio, Christoph ; Lund, Mikael LU
and Jungwirth, Pavel
(2018)
In Accounts of Chemical Research
51(6).
p.1455-1464
- Contribution to journal › Article
-
Mark
A novel mechanism of heme degradation to biliverdin studied by QM/MM and QM calculations
Alavi, Fatemeh Sadat ; Gheidi, Mahin ; Zahedi, Mansour ; Safari, Nasser and Ryde, Ulf LU
(2018)
In Dalton Transactions
47(25).
p.8283-8291
- Contribution to journal › Article
-
Mark
Rheology and shear jamming of frictional ellipses
- Contribution to journal › Article
-
Mark
Specific Cation Effects on SCN– in Bulk Solution and at the Air−Water Interface
Tesei, Giulio LU ; Aspelin, Vidar LU and Lund, Mikael LU
(2018)
In The Journal of Physical Chemistry Part B
122(19).
p.5094-5105
- Contribution to journal › Article
-
Mark
Micropatterned Carbon-on-Quartz Electrode Chips for Photocurrent Generation from Thylakoid Membranes
Bunea, Ada-Ioana ; Heiskanen, Arto ; Pankratova, Galina LU ; Tesei, Giulio LU ; Lund, Mikael LU
; Åkerlund, Hans-Erik
LU
; Leech, Dónal
; Larsen, Niels Bent
; Keller, Stephan Sylvest
and Gorton, Lo
LU
, et al.
(2018)
In ACS Applied Energy Materials
1(7).
p.3313-3322
- Contribution to journal › Article
-
Mark
Small and Large, Charged Molecules in Solution and at Interfaces
(2018)
- Thesis › Doctoral thesis (compilation)
-
Mark
Osmotic pressure in polyelectrolyte solutions : cell-model and bulk simulations
- Contribution to journal › Article
-
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
Utilizing Coarse-Grained Modeling and Monte Carlo Simulations to Evaluate the Conformational Ensemble of Intrinsically Disordered Proteins and Regions
Cragnell, Carolina LU ; Rieloff, Ellen LU and Skepö, Marie LU
(2018)
In Journal of Molecular Biology
430(16).
p.2478-2492
- Contribution to journal › Article