Computational Chemistry
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- 2024
-
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
Cluster Formation Induced by Local Dielectric Saturation in Restricted Primitive Model Electrolytes
Ribar, David LU
; Woodward, Clifford E.
; Nordholm, Sture
and Forsman, Jan
LU
(2024)
In The Journal of Physical Chemistry Letters
15(32).
p.8326-8333
- Contribution to journal › Article
-
Mark
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
-
Mark
Investigating the Substrate Oxidation Mechanism in Lytic Polysaccharide Monooxygenase : H2O2- versus O2-Activation
Hagemann, Marlisa M. LU ; Wieduwilt, Erna K. ; Ryde, Ulf LU
and Hedegård, Erik D.
LU
(2024)
In Inorganic Chemistry
63(46).
p.21929-21940
- Contribution to journal › Article
-
Mark
The winter holidays are glorious-except when they're not
- Contribution to journal › Debate/Note/Editorial
-
Mark
Quantum refinement in real and reciprocal space using the Phenix and ORCA software
Lundgren, Kristoffer J.M. LU ; Caldararu, Octav LU ; Oksanen, Esko and Ryde, Ulf LU
(2024)
In IUCrJ
11(Pt 6).
p.921-937
- Contribution to journal › Article
-
Mark
Interplay of halogen bonding and solvation in protein-ligand binding
Verteramo, Maria Luisa LU ; Ignjatović, Majda Misini ; Kumar, Rohit LU ; Wernersson, Sven LU ; Ekberg, Vilhelm LU ; Wallerstein, Johan LU
; Carlström, Göran
LU
; Chadimová, Veronika
; Leffler, Hakon
LU
and Zetterberg, Fredrik
, et al.
(2024)
In iScience
27(4).
- Contribution to journal › Article
-
Mark
QM/MM Studies of Nitrogenase
Jiang, Hao LU
(2024)
- Thesis › Doctoral thesis (compilation)