Krimmer SG - Search Results

1

Six Biophysical Screening Methods Miss a Large Proportion of Crystallographically Discovered Fragment Hits: A Case Study.

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. Schiebel J, et al. Among authors: krimmer sg. ACS Chem Biol. 2016 Jun 17;11(6):1693-701. doi: 10.1021/acschembio.5b01034. Epub 2016 Apr 8. ACS Chem Biol. 2016. PMID: 27028906

2

High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.

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. Schiebel J, et al. Among authors: krimmer sg. Structure. 2016 Aug 2;24(8):1398-1409. doi: 10.1016/j.str.2016.06.010. Epub 2016 Jul 21. Structure. 2016. PMID: 27452405 Free article.

3

Experimental Active-Site Mapping by Fragments: Hot Spots Remote from the Catalytic Center of Endothiapepsin.

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. Radeva N, et al. Among authors: krimmer sg. J Med Chem. 2016 Aug 25;59(16):7561-75. doi: 10.1021/acs.jmedchem.6b00645. Epub 2016 Aug 12. J Med Chem. 2016. PMID: 27463859

4

Active Site Mapping of an Aspartic Protease by Multiple Fragment Crystal Structures: Versatile Warheads To Address a Catalytic Dyad.

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. Radeva N, et al. Among authors: krimmer sg. J Med Chem. 2016 Nov 10;59(21):9743-9759. doi: 10.1021/acs.jmedchem.6b01195. Epub 2016 Oct 28. J Med Chem. 2016. PMID: 27726357

5

Elucidating the Origin of Long Residence Time Binding for Inhibitors of the Metalloprotease Thermolysin.

Cramer J, Krimmer SG, Fridh V, Wulsdorf T, Karlsson R, Heine A, Klebe G. Cramer J, et al. Among authors: krimmer sg. ACS Chem Biol. 2017 Jan 20;12(1):225-233. doi: 10.1021/acschembio.6b00979. Epub 2016 Dec 13. ACS Chem Biol. 2017. PMID: 27959500

6

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.

Krimmer SG, Betz M, Heine A, Klebe G. Krimmer SG, et al. ChemMedChem. 2014 Apr;9(4):833-46. doi: 10.1002/cmdc.201400013. Epub 2014 Mar 13. ChemMedChem. 2014. PMID: 24623396

7

Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein-Bound Ligands.

Krimmer SG, Cramer J, Betz M, Fridh V, Karlsson R, Heine A, Klebe G. Krimmer SG, et al. J Med Chem. 2016 Dec 8;59(23):10530-10548. doi: 10.1021/acs.jmedchem.6b00998. Epub 2016 Nov 30. J Med Chem. 2016. PMID: 27933956

8

Paying the Price of Desolvation in Solvent-Exposed Protein Pockets: Impact of Distal Solubilizing Groups on Affinity and Binding Thermodynamics in a Series of Thermolysin Inhibitors.

Cramer J, Krimmer SG, Heine A, Klebe G. Cramer J, et al. Among authors: krimmer sg. J Med Chem. 2017 Jul 13;60(13):5791-5799. doi: 10.1021/acs.jmedchem.7b00490. Epub 2017 Jun 22. J Med Chem. 2017. PMID: 28590130

9

How Nothing Boosts Affinity: Hydrophobic Ligand Binding to the Virtually Vacated S₁' Pocket of Thermolysin.

Krimmer SG, Cramer J, Schiebel J, Heine A, Klebe G. Krimmer SG, et al. J Am Chem Soc. 2017 Aug 2;139(30):10419-10431. doi: 10.1021/jacs.7b05028. Epub 2017 Jul 24. J Am Chem Soc. 2017. PMID: 28696673

10

Thermodynamics of protein-ligand interactions as a reference for computational analysis: how to assess accuracy, reliability and relevance of experimental data.

Krimmer SG, Klebe G. Krimmer SG, et al. J Comput Aided Mol Des. 2015 Sep;29(9):867-83. doi: 10.1007/s10822-015-9867-y. Epub 2015 Sep 16. J Comput Aided Mol Des. 2015. PMID: 26376645 Review.

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