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Sereina Riniker, Ph.D.

Affiliations: 
Chemistry Eidgenössische Technische Hochschule Zürich, Zürich, ZH, Switzerland 
Area:
Computational Chemistry
Website:
http://www.riniker.ethz.ch/people/riniker
Google:
"Sereina Riniker"
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Publications

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Barros EP, Ries B, Böselt L, et al. (2021) Recent developments in multiscale free energy simulations. Current Opinion in Structural Biology. 72: 55-62
Kubincová A, Riniker S, Hünenberger PH. (2021) Solvent-scaling as an alternative to coarse-graining in adaptive-resolution simulations: The adaptive solvent-scaling (AdSoS) scheme. The Journal of Chemical Physics. 155: 094107
König G, Ries B, Hünenberger PH, et al. (2021) Efficient Alchemical Intermediate States in Free Energy Calculations Using λ-Enveloping Distribution Sampling. Journal of Chemical Theory and Computation
Wang S, König G, Roth HJ, et al. (2021) Effect of Flexibility, Lipophilicity, and the Location of Polar Residues on the Passive Membrane Permeability of a Series of Cyclic Decapeptides. Journal of Medicinal Chemistry
Weiß RG, Losfeld ME, Aebi M, et al. (2021) N-Glycosylation Enhances Conformational Flexibility of Protein Disulfide Isomerase Revealed by Microsecond Molecular Dynamics and Markov State Modeling. The Journal of Physical Chemistry. B
Linker SM, Wang S, Ries B, et al. (2021) Passing the Barrier - How Computer Simulations Can Help to Understand and Improve the Passive Membrane Permeability of Cyclic Peptides. Chimia. 75: 518-521
Linker SM, Wang S, Ries B, et al. (2021) Passing the Barrier - How Computer Simulations Can Help to Understand and Improve the Passive Membrane Permeability of Cyclic Peptides. Chimia. 75: 518-521
Pultar F, Hansen ME, Wolfrum S, et al. (2021) Mutanobactin D from the Human Microbiome: Total Synthesis, Configurational Assignment, and Biological Evaluation. Journal of the American Chemical Society. 143: 10389-10402
Mathew C, Weiß RG, Giese C, et al. (2021) Glycan-protein interactions determine kinetics of -glycan remodeling. Rsc Chemical Biology. 2: 917-931
Esposito C, Landrum GA, Schneider N, et al. (2021) GHOST: Adjusting the Decision Threshold to Handle Imbalanced Data in Machine Learning. Journal of Chemical Information and Modeling
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