Computational Chemistry
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- 2022
-
Mark
Proton Transfer Pathways in Nitrogenase with and without Dissociated S2B
Jiang, Hao LU
; Svensson, Oskar K. G.
LU
; Cao, Lili
LU
and Ryde, Ulf
LU
(2022)
In Angewandte Chemie (International edition)
61(39).
- Contribution to journal › Article
-
Mark
Molecular dynamics simulations of the adsorption of an intrinsically disordered protein: Force field and water model evaluation in comparison with experiments
Koder Hamid, Mona LU ; Månsson, Linda K. LU ; Meklesh, Viktoriia LU ; Persson, Per LU and Skepö, Marie LU
(2022)
In Frontiers in Molecular Biosciences
9.
- Contribution to journal › Article
-
Mark
From dilute to concentrated solutions of intrinsically disordered proteins: Sample preparation and data collection
Lenton, Samuel LU ; Tully, Mark D. and Skepö, Marie LU
(2022)
In Methods in Enzymology
677.
p.457-478
- Chapter in Book/Report/Conference proceeding › Book chapter
-
Mark
Molecular dynamics simulations and solid-state nuclear magnetic resonance spectroscopy measurements of C–H bond order parameters and effective correlation times in a POPC-GM3 bilayer
Fridolf, Simon LU ; Koder Hamid, Mona LU ; Svenningsson, Leo LU ; Skepö, Marie LU
; Sparr, Emma
LU
and Topgaard, Daniel
LU
(2022)
In Physical Chemistry Chemical Physics
24(41).
p.25588-25601
- Contribution to journal › Article
-
Mark
Multiscale Modelling of Atomistic Structure of Calcium Silicate Hydrate
- Contribution to journal › Article
-
Mark
Comparison of Grand Canonical and Conventional Molecular Dynamics Simulation Methods for Protein-Bound Water Networks
Ekberg, Vilhelm LU ; L. Samways, Marley ; Misini Ignjatović, Majda LU ; W. Essex, Jonathan and Ryde, Ulf LU
(2022)
In ACS Physical Chemistry Au
2(3).
p.247-259
- Contribution to journal › Article
-
Mark
Convergence of Electronic Structure Properties in Ionic Oxides Within a Fragment Approach
- Contribution to journal › Article
-
Mark
A program system for self-consistent embedded potentials for ionic crystals
- Contribution to journal › Article
-
Mark
Polarizable Embedding Complex Polarization Propagator in Four- and Two-Component Frameworks
- Contribution to journal › Article
-
Mark
Electronic polarization effects on membrane translocation of anti-cancer drugs
Najla Hosseini, Atiyeh ; Lund, Mikael LU
and Ejtehadi, Mohammad Reza
(2022)
In Physical Chemistry Chemical Physics
24(20).
p.12281-12292
- Contribution to journal › Article