Computational Chemistry

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2021
Mark Charge Interactions in a Highly Charge-Depleted Protein
Hervø-Hansen, Stefan ^LU ; Højgaard, Casper ; Johansson, Kristoffer Enøe ; Wang, Yong ; Wahni, Khadija ; Young, David ; Messens, Joris ; Teilum, Kaare ^LU ; Lindorff-Larsen, Kresten and Winther, Jakob Rahr (2021) In Journal of the American Chemical Society 143(6). p.2500-2508
- Contribution to journal › Article
Mark 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).
- Contribution to journal › Article
Mark 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.
- Contribution to journal › Scientific review
Mark Estimating the accuracy of calculated electron paramagnetic resonance hyperfine couplings for a lytic polysaccharide monooxygenase
Theibich, Yusuf A. ; Sauer, Stephan P.A. ; Leggio, Leila Lo and Hedegård, Erik D. ^LU (2021) In Computational and Structural Biotechnology Journal 19. p.555-567
- Contribution to journal › Article
Mark The role of the active site tyrosine in the mechanism of lytic polysaccharide monooxygenase
Mcevoy, Aina ; Creutzberg, Joel ^LU ; Singh, Raushan K. ; Bjerrum, Morten J. and Hedegård, Erik D. ^LU (2021) In Chemical Science 12(1). p.352-362
- Contribution to journal › Article
Mark Two-Substrate Glyoxalase i Mechanism : A Quantum Mechanics/Molecular Mechanics Study
Jafari, Sonia ; Ryde, Ulf ^LU and Irani, Mehdi ^LU (2021) In Inorganic Chemistry p.303-314
- Contribution to journal › Article
Mark Directional shear jamming of frictionless ellipses
Trulsson, Martin ^LU (2021) In Physical Review E 104(4).
- Contribution to journal › Article
Mark The effect of multisite phosphorylation on the conformational properties of intrinsically disordered proteins
Rieloff, Ellen ^LU and Skepö, Marie ^LU (2021) In International Journal of Molecular Sciences 22(20).
- Contribution to journal › Article
Mark Orientational arrest in dense suspensions of elliptical particles under oscillatory shear flows
Yousefian, Zakiyeh ^LU and Trulsson, Martin ^LU (2021) In EPL 136(3).
- Contribution to journal › Article
Mark PED in 2021 : A major update of the protein ensemble database for intrinsically disordered proteins
Lazar, Tamas ; Martínez-Pérez, Elizabeth ; Quaglia, Federica ; Hatos, András ; Chemes, Lucía B. ; Iserte, Javier A. ; Méndez, Nicolás A. ; Garrone, Nicolás A. ; Saldaño, Tadeo E. and Marchetti, Julia , et al. (2021) In Nucleic Acids Research 49(D1). p.404-411
- Contribution to journal › Article

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