Wulsdorf T - Search Results

1

Diamondoid Amino Acid-Based Peptide Kinase A Inhibitor Analogues.

Müller J, Kirschner RA, Berndt JP, Wulsdorf T, Metz A, Hrdina R, Schreiner PR, Geyer A, Klebe G. Müller J, et al. Among authors: wulsdorf t. ChemMedChem. 2019 Mar 22;14(6):663-672. doi: 10.1002/cmdc.201800779. Epub 2019 Feb 19. ChemMedChem. 2019. PMID: 30677243

2

On the Implication of Water on Fragment-to-Ligand Growth in Kinase Binding Thermodynamics.

Wienen-Schmidt B, Wulsdorf T, Jonker HRA, Saxena K, Kudlinzki D, Linhard V, Sreeramulu S, Heine A, Schwalbe H, Klebe G. Wienen-Schmidt B, et al. Among authors: wulsdorf t. ChemMedChem. 2018 Sep 19;13(18):1988-1996. doi: 10.1002/cmdc.201800438. Epub 2018 Aug 23. ChemMedChem. 2018. PMID: 30058283

3

Impact of Surface Water Layers on Protein--Ligand Binding: How Well Are Experimental Data Reproduced by Molecular Dynamics Simulations in a Thermolysin Test Case?

Betz M, Wulsdorf T, Krimmer SG, Klebe G. Betz M, et al. Among authors: wulsdorf t. J Chem Inf Model. 2016 Jan 25;56(1):223-33. doi: 10.1021/acs.jcim.5b00621. Epub 2016 Jan 13. J Chem Inf Model. 2016. PMID: 26691064

4

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: wulsdorf t. 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

5

Paradoxically, Most Flexible Ligand Binds Most Entropy-Favored: Intriguing Impact of Ligand Flexibility and Solvation on Drug-Kinase Binding.

Wienen-Schmidt B, Jonker HRA, Wulsdorf T, Gerber HD, Saxena K, Kudlinzki D, Sreeramulu S, Parigi G, Luchinat C, Heine A, Schwalbe H, Klebe G. Wienen-Schmidt B, et al. Among authors: wulsdorf t. J Med Chem. 2018 Jul 26;61(14):5922-5933. doi: 10.1021/acs.jmedchem.8b00105. Epub 2018 Jul 3. J Med Chem. 2018. PMID: 29909615

6

Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes.

Schiebel J, Gaspari R, Wulsdorf T, Ngo K, Sohn C, Schrader TE, Cavalli A, Ostermann A, Heine A, Klebe G. Schiebel J, et al. Among authors: wulsdorf t. Nat Commun. 2018 Sep 3;9(1):3559. doi: 10.1038/s41467-018-05769-2. Nat Commun. 2018. PMID: 30177695 Free PMC article.

7

Price for Opening the Transient Specificity Pocket in Human Aldose Reductase upon Ligand Binding: Structural, Thermodynamic, Kinetic, and Computational Analysis.

Rechlin C, Scheer F, Terwesten F, Wulsdorf T, Pol E, Fridh V, Toth P, Diederich WE, Heine A, Klebe G. Rechlin C, et al. Among authors: wulsdorf t. ACS Chem Biol. 2017 May 19;12(5):1397-1415. doi: 10.1021/acschembio.7b00062. Epub 2017 Apr 5. ACS Chem Biol. 2017. PMID: 28287700

8

A False-Positive Screening Hit in Fragment-Based Lead Discovery: Watch out for the Red Herring.

Cramer J, Schiebel J, Wulsdorf T, Grohe K, Najbauer EE, Ehrmann FR, Radeva N, Zitzer N, Linne U, Linser R, Heine A, Klebe G. Cramer J, et al. Among authors: wulsdorf t. Angew Chem Int Ed Engl. 2017 Feb 6;56(7):1908-1913. doi: 10.1002/anie.201609824. Epub 2017 Jan 18. Angew Chem Int Ed Engl. 2017. PMID: 28097765

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