Computational Chemistry
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- 2024
-
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
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
- 2023
-
Mark
Quantum Mechanical Calculations of Redox Potentials of the Metal Clusters in Nitrogenase
- Contribution to journal › Article