Theoretical Chemistry
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- 2021
-
Building polymer-like clusters from colloidal particles with isotropic interactions, in aqueous solution
Haddadi, Sara LU ; Skepö, Marie LU ; Jannasch, Patric LU
; Manner, Sophie
LU
and Forsman, Jan
LU
(2021)
In Journal of Colloid and Interface Science
581.
p.669-681
Mark
- Estimating the accuracy of calculated electron paramagnetic resonance hyperfine couplings for a lytic polysaccharide monooxygenase
-
QM/MM Study of the Catalytic Reaction of Myrosinase; Importance of Assigning Proper Protonation States of Active-Site Residues
Jafari, Sonia ; Ryde, Ulf LU
and Irani, Mehdi
LU
(2021)
In Journal of Chemical Theory and Computation
17(3).
p.1822-1841
Mark
- Confinement-induced fluid-fluid phase transitions in simple fluid mixtures, under bulk supra-critical conditions
-
Photofunctionality of iron(III) N-heterocyclic carbenes and related d5 transition metal complexes
Chábera, Pavel LU ; Lindh, Linnea LU
; Rosemann, Nils W.
LU
; Prakash, Om
LU
; Uhlig, Jens
LU
; Yartsev, Arkady
LU
; Wärnmark, Kenneth
LU
; Sundström, Villy
LU
and Persson, Petter
LU
(2021)
In Coordination Chemistry Reviews
426.
Mark
- Fighting microbial infections with force fields: Evaluating conformational ensembles of intrinsically disordered proteins
- Charge Interactions in a Highly Charge-Depleted Protein
-
Microsecond Photoluminescence and Photoreactivity of a Metal-Centered Excited State in a Hexacarbene-Co(III) Complex
Kaufhold, Simon LU
; Rosemann, Nils W.
LU
; Chábera, Pavel
LU
; Lindh, Linnea
LU
; Bolanõ Losada, Iria
LU
; Uhlig, Jens
LU
; Pascher, Torbjörn
LU
; Strand, Daniel
LU
; Wärnmark, Kenneth
LU
and Yartsev, Arkady
LU
, et al.
(2021)
In Journal of the American Chemical Society
p.1307-1312
Mark
- Engineering the Oxidative Potency of Non-Heme Iron(IV) Oxo Complexes in Water for C-H Oxidation by a cis Donor and Variation of the Second Coordination Sphere
-
QM/MM study of the binding of H2 to MoCu CO dehydrogenase : development and applications of improved H2 van der Waals parameters
Rovaletti, Anna ; Greco, Claudio LU and Ryde, Ulf LU
(2021)
In Journal of Molecular Modeling
27(3).
Mark