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- 2024
-
Convergence criteria for single-step free-energy calculations : the relation between the Π bias measure and the sample variance
Wang, Meiting
LU
; Mei, Ye
and Ryde, Ulf
LU
(2024)
In Chemical Science
- Contribution to journal › Article
-
Influence of Selective Carbon 1s Excitation on Auger–Meitner Decay in the ESCA Molecule
Fouda, Adam
; Lindblom, Ville
LU
; Southworth, Stephen H.
; Doumy, Gilles
; Ho, Phay
; Young, Linda
; Cheng, Lan
and Sorensen, Stacey L
LU
(2024)
In Journal of Physical Chemistry Letters
15(16).
p.4286-4293
- Contribution to journal › Article
-
Putative reaction mechanism of nitrogenase with a half-dissociated S2B ligand
Jiang, Hao
LU
and Ryde, Ulf
LU
(2024)
In Dalton Transactions
53(27).
p.11500-11513
- Contribution to journal › Article
-
Lipid shape and packing are key for optimal design of pH-sensitive mRNA lipid nanoparticles
Tesei, Giulio
LU
; Hsiao, Ya Wen
; Dabkowska, Aleksandra
; Grõnberg, Gunnar
; Arteta, Marianna Yanez
; Ulkoski, David
; Bray, David J.
; Trulsson, Martin
LU
; Ulander, Johan
and Lund, Mikael
LU
, et al.
(2024)
In Proceedings of the National Academy of Sciences of the United States of America
121(2).
- Contribution to journal › Article
-
Tailoring the Photophysical Properties of a Homoleptic Iron(II) Tetra N-Heterocyclic Carbene Complex by Attaching an Imidazolium Group to the (C∧N∧C) Pincer Ligand─A Comparative Study
Prakash, Om
LU
; Lindh, Linnea
LU
; Gupta, Arvind Kumar
LU
; Hoang Hai, Yen Tran
LU
; Kaul, Nidhi
; Chábera, Pavel
LU
; Lindgren, Fredrik
; Ericsson, Tore
; Häggström, Lennart
and Strand, Daniel
LU
, et al.
(2024)
In Inorganic Chemistry
63(6).
p.2909-2918
- Contribution to journal › Article
-
Unraveling the Binding Mode of Cyclic Adenosine–Inosine Monophosphate (cAIMP) to STING through Molecular Dynamics Simulations
Wang, Meiting
LU
; Fan, Baoyi
; Lu, Wenfeng
; Ryde, Ulf
LU
; Chang, Yuxiao
; Han, Di
; Lu, Jiarui
; Liu, Taigang
; Gao, Qinghe
and Chen, Changpo
, et al.
(2024)
In Molecules
29(11).
- Contribution to journal › Article
-
Deeper Insight of the Conformational Ensemble of Intrinsically Disordered Proteins
(2024)
In Journal of Chemical Information and Modeling
64(15).
p.6105-6114
- Contribution to journal › Article
-
Translocation of Antimicrobial Peptides across Model Membranes : The Role of Peptide Chain Length
(2024)
In Molecular Pharmaceutics
21(8).
p.4082-4097
- Contribution to journal › Article
-
QM/MM Studies of Nitrogenase
Jiang, Hao
LU
(2024)
- Thesis › Doctoral thesis (compilation)
-
An efficient method to establish electrostatic screening lengths of restricted primitive model electrolytes
Forsman, Jan
LU
; Ribar, David
LU
and Woodward, Clifford E.
(2024)
In Physical Chemistry Chemical Physics
26(29).
p.19921-19933
- Contribution to journal › Article
-
Perspective: multi-configurational methods in bio-inorganic chemistry
Jørgensen, Frederik K.
; Delcey, Mickaël G.
LU
and Hedegård, Erik D.
LU
(2024)
In Physical Chemistry Chemical Physics
26(25).
p.17443-17455
- Contribution to journal › Scientific review
-
Exploring the Functional Landscape of the p53 Regulatory Domain : The Stabilizing Role of Post-Translational Modifications
(2024)
In Journal of Chemical Theory and Computation
20(14).
p.5842-5853
- Contribution to journal › Article
-
H2 formation from the E2–E4 states of nitrogenase
Jiang, Hao
LU
and Ryde, Ulf
LU
(2024)
In Physical Chemistry Chemical Physics
26(2).
p.1364-1375
- Contribution to journal › Article
-
Reaction Mechanism for CO Reduction by Mo-Nitrogenase Studied by QM/MM
Jiang, Hao
LU
and Ryde, Ulf
LU
(2024)
In Inorganic Chemistry
63(34).
p.15951-15963
- Contribution to journal › Article
-
Using Iron L-Edge and Nitrogen K-Edge X-ray Absorption Spectroscopy to Improve the Understanding of the Electronic Structure of Iron Carbene Complexes
(2024)
In Inorganic Chemistry
63(27).
p.12457-12468
- Contribution to journal › Article