Betz M - Search Results

1

Fragment Binding Can Be Either More Enthalpy-Driven or Entropy-Driven: Crystal Structures and Residual Hydration Patterns Suggest Why.

Rühmann E, Betz M, Heine A, Klebe G. Rühmann E, et al. Among authors: betz m. J Med Chem. 2015 Sep 10;58(17):6960-71. doi: 10.1021/acs.jmedchem.5b00812. Epub 2015 Aug 24. J Med Chem. 2015. PMID: 26270568

2

Water makes the difference: rearrangement of water solvation layer triggers non-additivity of functional group contributions in protein-ligand binding.

Biela A, Betz M, Heine A, Klebe G. Biela A, et al. Among authors: betz m. ChemMedChem. 2012 Aug;7(8):1423-34. doi: 10.1002/cmdc.201200206. Epub 2012 Jun 25. ChemMedChem. 2012. PMID: 22733601

3

Dissecting the hydrophobic effect on the molecular level: the role of water, enthalpy, and entropy in ligand binding to thermolysin.

Biela A, Nasief NN, Betz M, Heine A, Hangauer D, Klebe G. Biela A, et al. Among authors: betz m. Angew Chem Int Ed Engl. 2013 Feb 4;52(6):1822-8. doi: 10.1002/anie.201208561. Epub 2013 Jan 2. Angew Chem Int Ed Engl. 2013. PMID: 23283700 No abstract available.

4

Development of new cyclic plasmin inhibitors with excellent potency and selectivity.

Saupe SM, Leubner S, Betz M, Klebe G, Steinmetzer T. Saupe SM, et al. Among authors: betz m. J Med Chem. 2013 Feb 14;56(3):820-31. doi: 10.1021/jm3012917. Epub 2013 Jan 23. J Med Chem. 2013. PMID: 23294255

5

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. Among authors: betz m. ChemMedChem. 2014 Apr;9(4):833-46. doi: 10.1002/cmdc.201400013. Epub 2014 Mar 13. ChemMedChem. 2014. PMID: 24623396

6

Beyond affinity: enthalpy-entropy factorization unravels complexity of a flat structure-activity relationship for inhibition of a tRNA-modifying enzyme.

Neeb M, Betz M, Heine A, Barandun LJ, Hohn C, Diederich F, Klebe G. Neeb M, et al. Among authors: betz m. J Med Chem. 2014 Jul 10;57(13):5566-78. doi: 10.1021/jm5006868. Epub 2014 Jun 24. J Med Chem. 2014. PMID: 24960372

7

Thermodynamic signatures of fragment binding: Validation of direct versus displacement ITC titrations.

Rühmann E, Betz M, Fricke M, Heine A, Schäfer M, Klebe G. Rühmann E, et al. Among authors: betz m. Biochim Biophys Acta. 2015 Apr;1850(4):647-56. doi: 10.1016/j.bbagen.2014.12.007. Epub 2014 Dec 16. Biochim Biophys Acta. 2015. PMID: 25524759

8

Boosting Affinity by Correct Ligand Preorganization for the S2 Pocket of Thrombin: A Study by Isothermal Titration Calorimetry, Molecular Dynamics, and High-Resolution Crystal Structures.

Rühmann EH, Rupp M, Betz M, Heine A, Klebe G. Rühmann EH, et al. Among authors: betz m. ChemMedChem. 2016 Feb 4;11(3):309-19. doi: 10.1002/cmdc.201500531. Epub 2016 Jan 13. ChemMedChem. 2016. PMID: 26762840

9

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: betz m. 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

10

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. Among authors: betz m. 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

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