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Die Anwendung von Homologie-Modellierung und Moleküldynamik-Simulationen zur Aufklärung von Struktur und Funktion von Biomolekülen

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Simulating FRET from Tryptophan: Is the Rotamer Model Correct? &Beierlein, F. R.; Othersen, O. G.; Lanig, H.; Schneider, S.; Clark, T. J. Am. Chem. Soc. 128 (2006) 5142-5152. Structural Changes and Binding Characteristics of the Tetracycline-Repressor Binding Site on Induction &Lanig, H.; Othersen, O. G.; Seidel, U.; Beierlein, F. R.; Exner, T. E.; Clark, T. J. Med. Chem. 49 (2006) 3444-3447. Molecular Dynamics Simulations of the Tetracycline-repressor Protein: The Mechanism of Induction. &H. Lanig, O. G. Othersen, F. R. Beierlein, U. Seidel, T. Clark, J. Mol. Biol. 359 (2006) 1125-1136. The Structure of 5a,6.Anhydrotetracycline and its Mg2+ complexes in Aqueous Solution &O. G. Othersen, H. Lanig, T. Clark, J. Mol. Model. 12 (2006) 953-963. 2,4-Diamino-9H-pyrimido[4,5-b]indol-5-ols: Synthesis, in vitro cytotoxic activity and QSAR investigations &B. Dotzauer, R. Grünert, P. J. Bednarski, H. Lanig, J. Landwehr, R. Troschütz, Bioorg. Med. Chem. 14 (2006) 7282-7292. SCRF-DFT and NMR Comparison of Tetracycline and 5a,6-Anhydrotetracycline in Solution &O. G. Othersen, R. Waibel, H. Lanig, P. Gmeiner, T. Clark, J. Phys. Chem. B 110 (2006) 24766-74. Molecular Dynamics Characterization of the Structures and Induction Mechanisms of a Reverse Phenotype of the Tetracycline Receptor &U. Seidel, O. G. Othersen, F. Haberl, H. Lanig, F. R. Beierlein, T. Clark, J. Phys. Chem. B 111 (2007) 6006-14. Distinct acidic clusters and hydrophobic residues in the alternative splice domains X1 and X2 of alpha7 integrins define specificity for laminin isoforms &H. von der Mark, E. Pöschl, H. Lanig*, T. Sasaki, R. Deutzman, K. von der Mark*, J. Mol. Biol. 371 (2007) 1188-1203. A Molecular Building Kit of Fused Proline Derived Peptide Mimetics Allowing to Specifically Adjust the Dihedral psi Angle &J. Einsiedel, H. Lanig, R. Waibel, P. Gmeiner, J. Org. Chem. 72 (2007) 9102-9113. Monitoring Biological Membrane-Potential Changes: a CI QM/MM Study &C. Rusu, H. Lanig, O. G. Othersen, T. Clark, C. Kryschi, J. Phys. Chem. B, 112 (2008) 2445-2455. Collagen type II is recognized by a pathogenic antibody through germline encoded structures &U. Böiers, H. Lanig, B. Sehnert, R. Holmdahl, H. Burkhardt, Eur. J. Immunol. 38 (2008) 2784-2795. Dopamine D2, D3, and D4 Selective Phenylpiperazines as Molecular Probes To Explore the Origins of Subtype Specific Receptor Binding &K. Ehrlich, A. Götz, S. Bollinger, N. Tschammer, L. Bettinetti, S. Härterich, H. Hübner, H. Lanig, P. Gmeiner, J. Med. Chem. 52 (2009) 4923-4935. Induction of the tetracycline repressor: Characterization by molecular-dynamics simulations &F. Haberl, H. Lanig, T. Clark, Proteins, 77 (2009) 857-866. Diarylpropane-1,3-dione Derivatives as TetR-Inducing Tetracycline Mimetics: Synthesis and Biological Investigations &C. Kormann, I. Pimenta, S. Löber, C. Wimmer, H. Lanig, T. Clark, W. Hillen, P. Gmeiner, ChemBioChem, 10 (2009) 2924-2933. Effective elimination of acute myeloid leukemic cells by recombinant bispecific antibody derivatives directed against CD33 and CD16 &H. Singer, C. Kellner, H. Lanig, M. Aigner, B. Stockmeyer, F. Oduncu, M. Schwemmlein, C. Stein, K. Mentz, A. Mackensen, G. H. Fey, J. Immunother. 33 (2010) 599-608. Therapeutic Implications of the IL-21:IL-4 Receptor System in Children with Common Variable Immunodeficiency Syndrome &S. Borte, H. Lanig, M. Borte, M. Fasshauer, U. Sack, Klin. Padiatr. 222 (2010) 362-367. Molecular Dynamics Simulations of the Effect of the G-Protein and Diffusible Ligands on the beta2-Adrenergic Receptor &A. Goetz, H. Lanig, P. Gmeiner, T. Clark, J. Mol. Biol. 414 (2011) 611-623. Structural Insight into the Prolyl Hydroxylase PHD2: A Molecular Dynamics and DFT study &C. R. Wick, H. Lanig, C. M. Jäger, N. Burzlaff, T. Clark, Eur. J. Inorg. Chem. (2012) 4973-4985. Active-State Models of Ternary GPCR Complexes: Determinants of Selective Receptor-G-Protein Coupling &R. C. Kling, H. Lanig, T. Clark, P. Gmeiner PLoS One 8 (2013) e67244. Active-State Model of a Dopamine D2 Receptor - Gai Complex Stabilized by Aripiprazole-Type Partial Agonists &R. C. Kling, N. Tschammer, H. Lanig, T. Clark, P. Gmeiner PLoS One 9 (2014) e100069.

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