Computational Chemistry
31 – 40 of 1136
- show: 10
- |
- sort: year (new to old)
Close
Embed this list
<iframe src=""
width=""
height=""
allowtransparency="true"
frameborder="0">
</iframe>
- 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
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
Deeper Insight of the Conformational Ensemble of Intrinsically Disordered Proteins
Svensson, Oskar LU ; Bakker, Michael J. LU and Skepö, Marie LU
(2024)
In Journal of Chemical Information and Modeling
64(15).
p.6105-6114
- Contribution to journal › Article
-
Mark
Translocation of Antimicrobial Peptides across Model Membranes : The Role of Peptide Chain Length
Skog, Amanda E. LU ; Paracini, Nicolò ; Gerelli, Yuri and Skepö, Marie LU
(2024)
In Molecular Pharmaceutics
21(8).
p.4082-4097
- 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
A multi-scale numerical approach to study monoclonal antibodies in solution
Polimeni, Marco LU ; Zaccarelli, Emanuela ; Gulotta, Alessandro LU ; Lund, Mikael LU
; Stradner, Anna
LU
and Schurtenberger, Peter
LU
(2024)
In APL Bioengineering
8(1).
- Contribution to journal › Article
-
Mark
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
-
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
Photoredox matching of earth-abundant photosensitizers with hydrogen evolving catalysts by first-principles predictions
- Contribution to journal › Article
-
Mark
Hydrogen bonding in glassy trehalose-water system : Insights from density functional theory and molecular dynamics simulations
Kocherbitov, Vitaly LU ; Music, Denis and Veryazov, Valera LU
(2024)
In Journal of Chemical Physics
160(8).
- Contribution to journal › Article