Computational Chemistry

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2024
Mark Interplay of halogen bonding and solvation in protein-ligand binding
Verteramo, Maria Luisa ^LU ; Ignjatović, Majda Misini ; Kumar, Rohit ^LU ; Wernersson, Sven ^LU ; Ekberg, Vilhelm ^LU ; Wallerstein, Johan ^LU ; Carlström, Göran ^LU ; Chadimová, Veronika ; Leffler, Hakon ^LU and Zetterberg, Fredrik , et al. (2024) In iScience 27(4).
- 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 Convergence criteria for single-step free-energy calculations : the relation between the Π bias measure and the sample variance
Wang, Meiting ^LU ; Mei, Ye and Ryde, Ulf ^LU (2024) In Chemical Science
- Contribution to journal › Article
Mark Influence of Selective Carbon 1s Excitation on Auger–Meitner Decay in the ESCA Molecule
Fouda, Adam ; Lindblom, Ville ^LU ; Southworth, Stephen H. ; Doumy, Gilles ; Ho, Phay ; Young, Linda ; Cheng, Lan and Sorensen, Stacey L ^LU (2024) In Journal of Physical Chemistry Letters 15(16). p.4286-4293
- 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 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
Mark Exploring the Functional Landscape of the p53 Regulatory Domain : The Stabilizing Role of Post-Translational Modifications
Bakker, Michael J. ^LU ; Svensson, Oskar ^LU ; So̷rensen, Henrik V. ^LU and Skepö, Marie ^LU (2024) In Journal of Chemical Theory and Computation 20(14). p.5842-5853
- 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 QM/MM study of the catalytic reaction of aphid myrosinase
Jafari, Sonia ; Ryde, Ulf ^LU and Irani, Mehdi ^LU (2024) In International Journal of Biological Macromolecules 262.
- Contribution to journal › Article

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