Computational Chemistry

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2024
Mark Anisotropic coarse-grain Monte Carlo simulations of lysozyme, lactoferrin, and NISTmAb by precomputing atomistic models
Hatch, Harold W. ; Bergonzo, Christina ; Blanco, Marco A. ; Yuan, Guangcui ; Grudinin, Sergei ; Lund, Mikael ^LU ; Curtis, Joseph E. ; Grishaev, Alexander V. ; Liu, Yun and Shen, Vincent K. (2024) In Journal of Chemical Physics 161(9).
- Contribution to journal › Article
Mark Exploring the factors influencing the ketoenamine-enolimine tautomeric equilibrium of pyridoxal 5′-phosphate in branched-chain aminotransferases
Li, Xue ; Yu, He ; Sun, Jiaqi and Sun, Xiaoli ^LU (2024) In Molecular Catalysis 569.
- Contribution to journal › Article
Mark Rubus wahlbergii and related species in Sweden
Zhou, Mingyue ; Montes, Melanie S. ; Mattsson, Tore ; Burén, Tomas ; Hedrén, Mikael ^LU and Ryde, Ulf ^LU (2024) In Nordic Journal of Botany 2024(9).
- Contribution to journal › Article
Mark A comprehensive exploration of structural and electronic properties of molybdenum clusters
Wei, Yao ; Veryazov, Valera ^LU and Kantorovich, Lev (2024) In APL Materials 12(3).
- Contribution to journal › Article
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 Using Iron L-Edge and Nitrogen K-Edge X-ray Absorption Spectroscopy to Improve the Understanding of the Electronic Structure of Iron Carbene Complexes
Guo, Meiyuan ^LU ; Temperton, Robert ^LU ; D’Acunto, Giulio ; Johansson, Niclas ^LU ; Jones, Rosemary ^LU ; Handrup, Karsten ^LU ; Ringelband, Sven ^LU ; Prakash, Om ^LU ; Fan, Hao ^LU and de Groot, Lisa H. M. ^LU , et al. (2024) In Inorganic Chemistry 63(27). p.12457-12468
- Contribution to journal › Article
Mark Reaction Mechanism for CO Reduction by Mo-Nitrogenase Studied by QM/MM
Jiang, Hao ^LU and Ryde, Ulf ^LU (2024) In Inorganic Chemistry 63(34). p.15951-15963
- Contribution to journal › Article
Mark Cluster Formation Induced by Local Dielectric Saturation in Restricted Primitive Model Electrolytes
Ribar, David ^LU ; Woodward, Clifford E. ; Nordholm, Sture and Forsman, Jan ^LU (2024) In The Journal of Physical Chemistry Letters 15(32). p.8326-8333
- Contribution to journal › Article
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

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