Computational Chemistry
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- 2024
-
Mark
Enhanced diffusion through multivalency
- Contribution to journal › Article
-
Mark
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
-
Mark
Interactions of intrinsically disordered peptides with phospholipid bilayers
(2024)
- Thesis › Doctoral thesis (compilation)
-
Mark
Anisotropic coarse-grain Monte Carlo simulations of lysozyme, lactoferrin, and NISTmAb by precomputing atomistic models
Hatch, Harold W. ; Bergonzo, Christina ; Blanco, Marco A. ; Yuan, Guangcui ; Grudinin, Sergei ; Lund, Mikael LU
; Curtis, Joseph E.
; Grishaev, Alexander V.
; Liu, Yun
and Shen, Vincent K.
(2024)
In Journal of Chemical Physics
161(9).
- Contribution to journal › Article
-
Mark
CO Oxidation Mechanism of Silver-Substituted Mo/Cu CO-Dehydrogenase – Analogies and Differences to the Native Enzyme
Rovaletti, Anna ; Moro, Giorgio ; Cosentino, Ugo ; Ryde, Ulf LU
and Greco, Claudio
(2024)
In ChemPhysChem
25(13).
- Contribution to journal › Article
-
Mark
QM/MM study of the catalytic reaction of aphid myrosinase
Jafari, Sonia ; Ryde, Ulf LU
and Irani, Mehdi
LU
(2024)
In International Journal of Biological Macromolecules
262.
- Contribution to journal › Article
-
Mark
Scalar Relativistic All-Electron and Pseudopotential Ab Initio Study of a Minimal Nitrogenase [Fe(SH)4H]− Model Employing Coupled-Cluster and Auxiliary-Field Quantum Monte Carlo Many-Body Methods
Vysotskiy, Victor P. LU ; Filippi, Claudia and Ryde, Ulf LU
(2024)
In Journal of Physical Chemistry A
128(7).
p.1358-1374
- Contribution to journal › Article
-
Mark
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
-
Mark
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
- 2023
-
Mark
Quantum Mechanical Calculations of Redox Potentials of the Metal Clusters in Nitrogenase
- Contribution to journal › Article