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Selected publications on drug design and biological system modeling

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  • Selected publications on drug design and biological system modeling

A novel antibiotic design project: 

Le, Philipp, et al. "Repurposing human kinase inhibitors to create an antibiotic active against drug-resistant Staphylococcus aureus, persisters and biofilms." Nature chemistry 12.2 (2020): 145-158.

Peptidic inhibition:

Kemker, Isabell, et al. "Tuning the Biological Activity of RGD Peptides with Halotryptophans." Journal of Medicinal Chemistry 64.1 (2020): 586-601.

Understanding the enzyme which catalyzes challenging C-H bond activation (in collaboration with Ashwin Ushas Corp.):

Ugur, Ilke, and Prasanna Chandrasekhar. "Proton relay network in P450cam formed upon docking of putidaredoxin." Proteins: Structure, Function, and Bioinformatics 88.4 (2020): 558-572.

Inhibition of protein interfaces with macrocyclic drugs and their potential as anti-cancer agents:

Wang, Shuaijun, et al. "Actin stabilizing compounds show specific biological effects due to their binding mode." Scientific reports 9.1 (2019): 1-17.

Molecular dynamics in enzyme design (in collaboration with Roche GmbH):

Ugur, Ilke, et al. "Ca2+ binding induced sequential allosteric activation of sortase A: An example for ion-triggered conformational selection." PloS one 13.10 (2018): e0205057.

One of the most fundemantal and complex phenomenon of life; photosynthesis

Ugur, Ilke, A. William Rutherford, and Ville RI Kaila. "Redox-coupled substrate water reorganization in the active site of Photosystem II—The role of calcium in substrate water delivery." Biochimica et Biophysica Acta (BBA)-Bioenergetics 1857.6 (2016): 740-748.