Kraml J - Search Results

1

Electrostatic recognition in substrate binding to serine proteases.

Waldner BJ, Kraml J, Kahler U, Spinn A, Schauperl M, Podewitz M, Fuchs JE, Cruciani G, Liedl KR. Waldner BJ, et al. Among authors: kraml j. J Mol Recognit. 2018 Oct;31(10):e2727. doi: 10.1002/jmr.2727. Epub 2018 May 22. J Mol Recognit. 2018. PMID: 29785722 Free PMC article.

2

Solvation Free Energy as a Measure of Hydrophobicity: Application to Serine Protease Binding Interfaces.

Kraml J, Kamenik AS, Waibl F, Schauperl M, Liedl KR. Kraml J, et al. J Chem Theory Comput. 2019 Nov 12;15(11):5872-5882. doi: 10.1021/acs.jctc.9b00742. Epub 2019 Oct 24. J Chem Theory Comput. 2019. PMID: 31589427 Free PMC article.

3

Catalytic Site pK_a Values of Aspartic, Cysteine, and Serine Proteases: Constant pH MD Simulations.

Hofer F, Kraml J, Kahler U, Kamenik AS, Liedl KR. Hofer F, et al. Among authors: kraml j. J Chem Inf Model. 2020 Jun 22;60(6):3030-3042. doi: 10.1021/acs.jcim.0c00190. Epub 2020 May 29. J Chem Inf Model. 2020. PMID: 32348143 Free PMC article.

4

Sodium-induced population shift drives activation of thrombin.

Kahler U, Kamenik AS, Kraml J, Liedl KR. Kahler U, et al. Among authors: kraml j. Sci Rep. 2020 Jan 23;10(1):1086. doi: 10.1038/s41598-020-57822-0. Sci Rep. 2020. PMID: 31974511 Free PMC article.

5

Hydration thermodynamics of cytosolic phospholipase A₂ GIVA predict its membrane-associated parts and its highly hydrated binding site.

Vasilakaki S, Kraml J, Schauperl M, Liedl KR, Kokotos G. Vasilakaki S, et al. Among authors: kraml j. J Biomol Struct Dyn. 2021 Feb;39(3):953-959. doi: 10.1080/07391102.2020.1733665. Epub 2020 Mar 14. J Biomol Struct Dyn. 2021. PMID: 32085688

6

Characterizing the Diversity of the CDR-H3 Loop Conformational Ensembles in Relationship to Antibody Binding Properties.

Fernández-Quintero ML, Loeffler JR, Kraml J, Kahler U, Kamenik AS, Liedl KR. Fernández-Quintero ML, et al. Among authors: kraml j. Front Immunol. 2019 Jan 7;9:3065. doi: 10.3389/fimmu.2018.03065. eCollection 2018. Front Immunol. 2019. PMID: 30666252 Free PMC article.

7

Protein-Protein Binding as a Two-Step Mechanism: Preselection of Encounter Poses during the Binding of BPTI and Trypsin.

Kahler U, Kamenik AS, Waibl F, Kraml J, Liedl KR. Kahler U, et al. Among authors: kraml j. Biophys J. 2020 Aug 4;119(3):652-666. doi: 10.1016/j.bpj.2020.06.032. Epub 2020 Jul 10. Biophys J. 2020. PMID: 32697976 Free PMC article.

8

CDR-H3 loop ensemble in solution - conformational selection upon antibody binding.

Fernández-Quintero ML, Kraml J, Georges G, Liedl KR. Fernández-Quintero ML, et al. Among authors: kraml j. MAbs. 2019 Aug/Sep;11(6):1077-1088. doi: 10.1080/19420862.2019.1618676. Epub 2019 Jun 9. MAbs. 2019. PMID: 31148507 Free PMC article.

9

Charge Anisotropy of Nitrogen: Where Chemical Intuition Fails.

Spinn A, Handle PH, Kraml J, Hofer TS, Liedl KR. Spinn A, et al. Among authors: kraml j. J Chem Theory Comput. 2020 Jul 14;16(7):4443-4453. doi: 10.1021/acs.jctc.0c00204. Epub 2020 Jun 9. J Chem Theory Comput. 2020. PMID: 32427474 Free PMC article.

10

Macrocycle Cell Permeability Measured by Solvation Free Energies in Polar and Apolar Environments.

Kamenik AS, Kraml J, Hofer F, Waibl F, Quoika PK, Kahler U, Schauperl M, Liedl KR. Kamenik AS, et al. Among authors: kraml j. J Chem Inf Model. 2020 Jul 27;60(7):3508-3517. doi: 10.1021/acs.jcim.0c00280. Epub 2020 Jun 29. J Chem Inf Model. 2020. PMID: 32551643 Free PMC article.

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