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Krimmer, Stefan Dr.



Portrait of Krimmer, Stefan Dr.

Institut/Firma Philipps-Universität Marburg, Fachbereich Pharmazie
Adresse Institut für Pharmazeutische Chemie, Marbacher Weg 6, 35032 Marburg
Telefon +49 6421 28 21339
Intern 21339
E-Mail krimmer'at'uni-marburg.de
Arbeitsgebiet Research Interests

Thermodynamic and Kinetic Influence of Water Molecules on Protein-Ligand Binding.


Peer-reviewed Publications (listed in PubMed)

10. Cramer J,* Krimmer SG,* Fridh V,* Wulsdorf T, Karlsson R, Heine A, Klebe G. Elucidating the Origin of Long Residence Time Binding for Inhibitors of the Metalloprotease Thermolysin. ACS Chemical Biology, DOI: 10.1021/acschembio.6b00979

9. Krimmer SG,* Cramer J,* Betz M, Fridh V, Karlsson R, Heine A, Klebe G. Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein Bound Ligands. Journal of Medicinal Chemistry 2016, 59, 10530–10548 F1000

8. Radeva N, Schiebel J, Wang X, Krimmer SG, Fu K, Stieler M, Ehrmann FR, Metz A, Rickmeyer T, Betz M, Winquist J, Park AY, Huschmann FU, Weiss MS, Mueller U, Heine A, Klebe G. Active Site Mapping of an Aspartic Protease by Multiple Fragment Crystal Structures: Versatile Warheads to Address a Catalytic Dyad. Journal of Medicinal Chemistry 2016, 59, 9743–9759

7. Radeva N, Krimmer SG, Stieler M, Fu K, Wang X, Ehrmann FR, Metz A, Huschmann FU, Weiss MS, Mueller U, Schiebel J, Heine A, Klebe G. Experimental Active-Site Mapping by Fragments - Hot Spots Remote from the Catalytic Center of Endothiapepsin. Journal of Medicinal Chemistry 2016, 59, 7561–7575

6. Schiebel J, Krimmer SG, Röwer K, Knörlein A, Wang X, Park AY, Stieler M, Ehrmann FR, Fu K, Radeva N, Krug M, Huschmann FU, Glöckner S, Weiss MS, Mueller U, Klebe G, Heine A. High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure 2016, 24, 1398-1409 F1000

5. Schiebel J, Radeva N, Krimmer SG, Wang X, Stieler M, Ehrmann FR, Fu K, Metz A, Huschmann FU, Weiss MS, Mueller U, Heine A, Klebe G. Six Biophysical Screening Methods Miss a Large Proportion of Crystallographically Discovered Fragment Hits: A Case Study. ACS Chemical Biology 2016, 11, 1693–1701 F1000

4. Betz M, Wulsdorf T, Krimmer SG, Klebe G. Impact of Surface Water Layers on Protein-Ligand Binding: How Well Are Experimental Data Reproduced by Molecular Dynamics Simulations in a Thermolysin Test Case. Journal of Chemical Information and Modeling 2016, 56, 223-233 F1000

3. Krimmer SG, Klebe G. Thermodynamics of protein–ligand interactions as a reference for computational analysis: how to assess accuracy, reliability and relevance of experimental data. Journal of Computer-Aided Molecular Design 2015, 29, 867-883

2. Krimmer SG, Betz M, Heine A, Klebe G. Methyl, Ethyl, Propyl, Butyl: Futile but not for Water, as the Correlation of Structure and Thermodynamic Signature Shows in a Congeneric Series of Thermolysin Inhibitors. ChemMedChem 2014, 9, 833-846 F1000 (ChemMedChem "Most Cited" 2014)

1. Krimmer SG, Pan H, Liu J, Yang J, Kopecek J. Synthesis and Characterization of Poly(e-caprolactone)-block-Poly[N-(2-hydroxypropyl)methacrylamide] Micelles for Drug Delivery. Macromolecular Bioscience 2011, 11, 1041-1051
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*These authors contributed equally


Conference Talks

Krimmer SG, Cramer J, Betz M, Fridh V, Karlsson R, Heine A, Klebe G. Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein Bound Ligands. German Pharmaceutical Society (DPhG) annual meeting, October 4-7, 2016 in Munich, Germany (15 min oral presentation)

Krimmer SG, Biela A, Betz M, Heine A, Klebe G. Influence of water molecules on protein-ligand binding: Correlation of structure and thermodynamic signature. International Workshop – New Approaches in Drug Design & Discovery, March 24-27, 2014 in Rauischholzhausen, Germany (30 min oral presentation)

Krimmer SG, Biela A, Betz M, Heine A, Klebe G. Influence of water molecules on protein-ligand binding: Correlation of structure and thermodynamic signature. 247th American Chemical Society National Meeting, March 16-20, 2014 in Dallas, Texas, USA (30 min oral presentation)

Krimmer SG, Biela A, Nasief NN, Betz M, Heine A, Hangauer D, Klebe G. The Hydrophobic Effect on Molecular Level: Influence of Water on Protein-Ligand Binding. Developments in Protein Interaction Analysis, November 4-7, 2012 in Beijing, China (15 min oral presentation, travel stipend of the “German Academic Exchange Service” (DAAD))


Conference Posters

Krimmer SG, Cramer J, Betz M, Heine A, Klebe G. Coating Bound Ligands by Tailored Water Networks to Improve Inhibitor Binding Profile for Thermolysin. Seventh Joint BER II and BESSY II User Meeting, December 9-10, 2015 in Berlin, Germany

Krimmer SG, Biela A, Nasief NN, Betz M, Heine A, Hangauer D, Klebe G. Influence of Water on the Hydrophobic Effect on Molecular Level. Fourth Joint BER II and BESSY II User Meeting, December 12-14, 2012 in Berlin, Germany