Kahler U - Search Results

1

Polarizable and non-polarizable force fields: Protein folding, unfolding, and misfolding.

Kamenik AS, Handle PH, Hofer F, Kahler U, Kraml J, Liedl KR. Kamenik AS, et al. Among authors: kahler u. J Chem Phys. 2020 Nov 14;153(18):185102. doi: 10.1063/5.0022135. J Chem Phys. 2020. PMID: 33187403

2

Localization of Millisecond Dynamics: Dihedral Entropy from Accelerated MD.

Kamenik AS, Kahler U, Fuchs JE, Liedl KR. Kamenik AS, et al. Among authors: kahler u. J Chem Theory Comput. 2016 Aug 9;12(8):3449-55. doi: 10.1021/acs.jctc.6b00231. Epub 2016 Jul 11. J Chem Theory Comput. 2016. PMID: 27322931 Free PMC article.

3

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: kahler u. Front Immunol. 2019 Jan 7;9:3065. doi: 10.3389/fimmu.2018.03065. eCollection 2018. Front Immunol. 2019. PMID: 30666252 Free PMC article.

4

Sodium-induced population shift drives activation of thrombin.

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

5

Dynamics Govern Specificity of a Protein-Protein Interface: Substrate Recognition by Thrombin.

Fuchs JE, Huber RG, Waldner BJ, Kahler U, von Grafenstein S, Kramer C, Liedl KR. Fuchs JE, et al. Among authors: kahler u. PLoS One. 2015 Oct 23;10(10):e0140713. doi: 10.1371/journal.pone.0140713. eCollection 2015. PLoS One. 2015. PMID: 26496636 Free PMC article.

6

An unexpected switch in peptide binding mode: from simulation to substrate specificity.

Kahler U, Fuchs JE, Goettig P, Liedl KR. Kahler U, et al. J Biomol Struct Dyn. 2018 Nov;36(15):4072-4084. doi: 10.1080/07391102.2017.1407674. Epub 2018 Jan 31. J Biomol Struct Dyn. 2018. PMID: 29210603 Free PMC article.

7

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: kahler u. 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.

8

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: kahler u. 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.

9

Solvation Thermodynamics in Different Solvents: Water-Chloroform Partition Coefficients from Grid Inhomogeneous Solvation Theory.

Kraml J, Hofer F, Kamenik AS, Waibl F, Kahler U, Schauperl M, Liedl KR. Kraml J, et al. Among authors: kahler u. J Chem Inf Model. 2020 Aug 24;60(8):3843-3853. doi: 10.1021/acs.jcim.0c00289. Epub 2020 Jul 20. J Chem Inf Model. 2020. PMID: 32639731 Free PMC article.

10

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. 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.

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