Computational Chemistry

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2021
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
Mark Impact of arginine−phosphate interactions on the reentrant condensation of disordered proteins
Lenton, Samuel ^LU ; Hervø-Hansen, Stefan ^LU ; Popov, Anton M. ; Tully, Mark D. ; Lund, Mikael ^LU and Skepö, Marie ^LU (2021) In Biomacromolecules 22(4). p.1532-1544
- Contribution to journal › Article
Mark Resonant X-ray photo-oxidation of light-harvesting iron (II/III) N-heterocyclic carbene complexes
Temperton, Robert H. ^LU ; Guo, Meiyuan ^LU ; D’Acunto, Giulio ^LU ; Johansson, Niclas ^LU ; Rosemann, Nils W. ^LU ; Prakash, Om ^LU ; Wärnmark, Kenneth ^LU ; Schnadt, Joachim ^LU ; Uhlig, Jens ^LU and Persson, Petter ^LU (2021) In Scientific Reports 11(1).
- 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 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 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
- Contribution to journal › Article
Mark Confinement-induced fluid-fluid phase transitions in simple fluid mixtures, under bulk supra-critical conditions
Haddadi, Sara ^LU ; Woodward, Clifford E. and Forsman, Jan ^LU (2021) In Fluid Phase Equilibria 540.
- Contribution to journal › Article
Mark Structural transitions at electrodes, immersed in simple ionic liquid models
Lu, Hongduo ^LU ; Stenberg, Samuel ^LU ; Woodward, Clifford E. and Forsman, Jan ^LU (2021) In Soft Matter 17(14). p.3876-3885
- Contribution to journal › Article
Mark Fighting microbial infections with force fields: Evaluating conformational ensembles of intrinsically disordered proteins
Jephthah, Stephanie ^LU (2021)
- Thesis › Doctoral thesis (compilation)
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

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