Computational Chemistry

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2023
Mark Molecular Mobility in Keratin-Rich Materials Monitored by Nuclear Magnetic Resonance : A Tool for the Evaluation of Structure-Giving Properties
Gunnarsson, Maria ^LU ; Larsson, Sandra ^LU ; Malak, Monika ; Ericson, Marica B. ; Topgaard, Daniel ^LU and Sparr, Emma ^LU (2023) In Biomacromolecules 24(6). p.2661-2673
- Contribution to journal › Article
Mark Free-energy studies of ligand-binding affinities
Ekberg, Vilhelm ^LU (2023)
- Thesis › Doctoral thesis (compilation)
Mark MultiPsi : A python-driven MCSCF program for photochemistry and spectroscopy simulations on modern HPC environments
Delcey, Mickaël G. ^LU (2023) In Wiley Interdisciplinary Reviews: Computational Molecular Science 13(6).
- Contribution to journal › Article
Mark The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry
Li Manni, Giovanni ; Aquilante, Francesco ^LU ; Delcey, Mickael ^LU ; De Vico, Luca ^LU ; Guo, Meiyuan ^LU ; Nguyen, Vu ; Veryazov, Valera ^LU ; Zhou, Chen and Lindh, Roland ^LU (2023) In Journal of Chemical Theory and Computation 19(20). p.6933-6991
- Contribution to journal › Article
Mark A computational study of the reaction mechanism and stereospecificity of dihydropyrimidinase
Meelua, Wijitra ; Wanjai, Tanchanok ; Thinkumrob, Natechanok ; Oláh, Julianna ; Cairns, James R.Ketudat ; Hannongbua, Supa ; Ryde, Ulf ^LU and Jitonnom, Jitrayut (2023) In Physical Chemistry Chemical Physics 25(12). p.8767-8778
- Contribution to journal › Article
Mark N2 binding to the E0–E4 states of nitrogenase
Jiang, Hao ^LU and Ryde, Ulf ^LU (2023) In Dalton Transactions 52(26). p.9104-9120
- Contribution to journal › Article
Mark Interaction of a Histidine-Rich Antimicrobial Saliva Peptide with Model Cell Membranes : The Role of Histidines
Eriksson Skog, Amanda ^LU ; Corucci, Giacomo ; Tully, Mark D ; Fragneto, Giovanna ; Gerelli, Yuri and Skepö, Marie ^LU (2023) In Langmuir : the ACS journal of surfaces and colloids 39(22). p.7694-7706
- Contribution to journal › Article
Mark Anion-Specific Adsorption of Carboxymethyl Cellulose on Cellulose
Arumughan, Vishnu ; Özeren, Hüsamettin Deniz ; Hedenqvist, Mikael ; Skepö, Marie ^LU ; Nypelö, Tiina ; Hasani, Merima and Larsson, Anette ^LU (2023) In Langmuir : the ACS journal of surfaces and colloids 39(42). p.15014-15021
- Contribution to journal › Article
2022
Mark Self-Interactions of Two Monoclonal Antibodies : Small-Angle X-ray Scattering, Light Scattering, and Coarse-Grained Modeling
Mahapatra, Sujata ; Polimeni, Marco ^LU ; Gentiluomo, Lorenzo ; Roessner, Dierk ; Frieß, Wolfgang ; Peters, Günther H. J. ; Streicher, Werner W. ; Lund, Mikael ^LU and Harris, Pernille (2022) In Molecular Pharmaceutics 19(2). p.508-519
- Contribution to journal › Article
Mark Electro-mechanically switchable hydrocarbons based on [8]annulenes
Tasić, Magdalena ^LU ; Ivković, Jakov ^LU ; Carlström, Göran ^LU ; Melcher, Michaela ^LU ; Bollella, Paolo ; Bendix, Jesper ; Gorton, Lo ^LU ; Persson, Petter ^LU ; Uhlig, Jens ^LU and Strand, Daniel ^LU (2022) In Nature Communications 13(1).
- Contribution to journal › Article

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