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  1. Friedrich-Alexander-Universität
  2. Naturwissenschaftliche Fakultät
  3. Department Chemie und Pharmazie

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Publications

In page navigation: Computer Chemistry Center
  • People and Groups
    • Prof. Dr. Petra Imhof
    • Prof. Dr. Tim Clark
    • Prof. Dr. Bernd Meyer
    • Prof. Dr. Carolin Müller
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    • PD Dr. Harald Lanig
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Publications

Publication list of PD Dr. Harald Lanig

based on available CRIS database entries

2024

  • Bänsch F., Daniel M., Lanig H., Steinbeck C., Zielesny A.:
    An automated calculation pipeline for differential pair interaction energies with molecular force fields using the Tinker Molecular Modeling Package
    In: Journal of Cheminformatics 16 (2024), Article No.: 96
    ISSN: 1758-2946
    DOI: 10.1186/s13321-024-00890-5

2023

  • Leykauf T., Klein J., Ernst M., Dorfner M., Ignatova A., Kreis W., Lanig H., Munkert J.:
    Overexpression and RNAi-mediated Knockdown of Two 3β-hydroxy-Δ5-steroid dehydrogenase Genes in Digitalis lanata Shoot Cultures Reveal Their Role in Cardenolide Biosynthesis
    In: Planta Medica 89 (2023), p. 833-847
    ISSN: 0032-0943
    DOI: 10.1055/a-2074-9186

2022

  • Ge C., Weisse S., Xu B., Dobritzsch D., Viljanen J., Kihlberg J., Do NN., Schneider N., Lanig H., Holmdahl R., Burkhardt H.:
    Key interactions in the trimolecular complex consisting of the rheumatoid arthritis-associated DRB1*04:01 molecule, the major glycosylated collagen II peptide and the T-cell receptor
    In: Annals of the Rheumatic Diseases (2022)
    ISSN: 0003-4967
    DOI: 10.1136/annrheumdis-2021-220500

2021

  • Dorfner M., Klein J., Lanig H., Kreis W., Munkert J.:
    Identifying structural features for changing substrate preferences in two Plantago PRISEs (pro-gesterone 5 beta-reductase and / or iridoid synthase)
    In: PLANTA MEDICA, STUTTGART: 2021
    DOI: 10.1055/s-0041-1736952
  • Tropper M., Höhn S., Wolf LS., Fritsch J., Kastner-Detter N., Rieck C., Munkert J., Meitinger N., Lanig H., Kreis W.:
    21-Hydroxypregnane 21-O-malonylation, a crucial step in cardenolide biosynthesis, can be achieved by substrate-promiscuous BAHD-type phenolic glucoside malonyltransferases from Arabidopsis thaliana and homolog proteins from Digitalis lanata
    In: Phytochemistry 187 (2021), Article No.: 112710
    ISSN: 0031-9422
    DOI: 10.1016/j.phytochem.2021.112710
  • Tropper M., Wolf LS., Lanig H., Kreis W.:
    In silico, in vitro, and structural investigations on BAHD-enzymes from different species able to malonylate 21-hydroxypregnanes
    In: PLANTA MEDICA, STUTTGART: 2021
    DOI: 10.1055/s-0041-1736873

2020

  • Jäger CM., Lanig H.:
    If you do not try, you will never know!: Foreword for the Tim Clark 70th Birthday Festschrift
    In: Journal of Molecular Modeling 26 (2020), Article No.: 42
    ISSN: 1610-2940
    DOI: 10.1007/s00894-019-4278-y
  • Krüll J., Fehler S., Hofmann L., Nebel N., Maschauer S., Prante O., Gmeiner P., Lanig H., Hübner H., Heinrich M.:
    Synthesis, Radiosynthesis and Biological Evaluation of Buprenorphine-Derived Phenylazocarboxamides as Novel mu-Opioid Receptor Ligands
    In: ChemMedChem (2020)
    ISSN: 1860-7179
    DOI: 10.1002/cmdc.202000180

2019

  • Sasaki T., von der Mark K., Lanig H.:
    Molecular dynamics simulations on human fibulin-4 mutants D203A and E126K reveal conformational changes in EGF domains potentially responsible for enhanced protease lability and impaired extracellular matrix assembly
    In: Biochimica Et Biophysica Acta-Proteins and Proteomics 1867 (2019), p. 748-756
    ISSN: 1570-9639
    DOI: 10.1016/j.bbapap.2019.05.007
    URL: https://www.sciencedirect.com/science/article/pii/S1570963919300871

2018

  • Lanig H.:
    Molecular Dynamics
    In: Thomas Engel and Johann Gasteiger (ed.): Chemoinformatics: Basic Concepts and Methods, Weinheim: Wiley-VCH Verlag GmbH & Co. KGaA, 2018, p. 303-321
  • Lanig H.:
    Molecular Mechanics
    In: Thomas Engel and Johann Gasteiger (ed.): Chemoinformatics: Basic Concepts and Methods, Weinheim: Wiley-VCH Verlag GmbH & Co. KGaA, 2018, p. 303-321

2016

  • Fechner U, de Graaf C, Torda AE, Güssregen S, Evers A, Matter H, Hessler G, Richmond NJ, Schmidtke P, Segler MHS, Waller MP, Pleik S, Shea JE, Levine Z, Mullen R, van den Broek K, Epple M, Kuhn H, Truszkowski A, Zielesny A, Fraaije JH, Gracia RS, Kast SM, Bulusu KC, Bender A, Yosipof A, Nahum O, Senderowitz H, Krotzky T, Schulz R, Wolber G, Bietz S, Rarey M, Zimmermann MO, Lange A, Ruff M, Heidrich J, Onlia I, Exner TE, Boeckler FM, Bermudez M, Firaha DS, Hollóczki O, Kirchner B, Tautermann CS, Volkamer A, Eid S, Turk S, Rippmann F, Fulle S, Saleh N, Saladino G, Gervasio FL, Haensele E, Banting L, Whitley DC, Oliveira Santos JS, Bureau R, Clark T, Sandmann A, Lanig H, Kibies P, Heil J, Hoffgaard F, Frach R, Engel J, Smith S, Basu D, Rauh D, Kohlbacher O, Boeckler FM, Essex JW, Bodnarchuk MS, Ross GA, Finkelmann AR, Göller AH, Schneider G, Husch T, Schütter C, Balducci A, Korth M, Ntie-Kang F, Günther S, Sippl W, Mbaze LM, Ntie-Kang F, Simoben CV, Lifongo LL, Ntie-Kang F, Judson P, Barilla J, Lokajíček MV, Pisaková H, Simr P, Kireeva N, Petrov A, Ostroumov D, Solovev VP, Pervov VS, Friedrich NO, Sommer K, Rarey M, Kirchmair J, Proschak E, Weber J, Moser D, Kalinowski L, Achenbach J, Mackey M, Cheeseright T, Renner G, Renner G, Schmidt TC, Schram J, Egelkraut-Holtus M, van Oeyen A, Kalliokoski T, Fourches D, Ibezim A, Mbah CJ, Adikwu UM, Nwodo NJ, Steudle A, Masek BB, Nagy S, Baker D, Soltanshahi F, Dorfman R, Dubrucq K, Patel H, Koch O, Mrugalla F, Kast SM, Ain QU, Fuchs JE, Owen RM, Omoto K, Torella R, Pryde DC, Glen R, Bender A, Hošek P, Spiwok V, Mervin LH, Barrett I, Firth M, Murray DC, McWilliams L, Cao Q, Engkvist O, Warszycki D, Śmieja M, Bojarski AJ, Aniceto N, Freitas A, Ghafourian T, Herrmann G, Eigner-Pitto V, Naß A, Kurczab R, Bojarski AJ, Lange A, Günther MB, Hennig S, Büttner FM, Schall C, Sievers-Engler A, Ansideri F, Koch P, Stehle T, Laufer S, Böckler FM, Zdrazil B, Montanari F, Ecker GF, Grebner C, Hogner A, Ulander J, Edman K, Guallar V, Tyrchan C, Ulander J, Tyrchan C, Klute W, Bergström F, Kramer C, Nguyen QD, Frach R, Kibies P, Strohfeldt S, Böttcher S, Pongratz T, Horinek D, Kast SM, Rupp B, Al-Yamori R, Lisurek M, Kühne R, Furtado F, van den Broek K, Wessjohann L, Mathea M, Baumann K, Mohamad-Zobir SZ, Fu X, Fan TP, Bender A, Kuhn MA, Sotriffer CA, Zoufir A, Li X, Mervin L, Berg E, Polokoff M, Ihlenfeldt WD, Ihlenfeldt WD, Pretzel J, Alhalabi Z, Fraczkiewicz R, Waldman M, Clark RD, Shaikh N, Garg P, Kos A, Himmler HJ, Sandmann A, Jardin C, Sticht H, Steinbrecher TB, Dahlgren M, Cappel D, Lin T, Wang L, Krilov G, Abel R, Friesner R, Sherman W, Pöhner IA, Panecka J, Wade RC, Bietz S, Schomburg KT, Hilbig M, Rarey M, Jäger C, Wieczorek V, Westerhoff LM, Borbulevych OY, Demuth HU, Buchholz M, Schmidt D, Rickmeyer T, Krotzky T, Kolb P, Mittal S, Sánchez-García E, Nogueira MS, Oliveira TB, da Costa FB, Schmidt TJ:
    11th German Conference on Chemoinformatics (GCC 2015) : Fulda, Germany. 8-10 November 2015.
    In: Journal of Cheminformatics 8 (2016), p. 18
    ISSN: 1758-2946
    DOI: 10.1186/s13321-016-0119-5
  • Sasaki T., Hanisch FG., Deutzmann R., Sakai LY., Sakuma T., Miyamoto T., Yamamoto T., Hannappel E., Chu ML., Lanig H., Mark K.:
    Functional consequence of fibulin-4 missense mutations associated with vascular and skeletal abnormalities and cutis laxa
    In: Matrix Biology 56 (2016), p. 132-149
    ISSN: 0945-053X
    DOI: 10.1016/j.matbio.2016.06.003

2015

  • Lanig H., Jaeger CM., Shubina T.:
    A topical collection on the occasion of Tim Clark's 65th birthday; Editorial
    In: Journal of Molecular Modeling 21 (2015), p. 62
    ISSN: 0948-5023
    DOI: 10.1007/s00894-015-2618-0
    URL: http://link.springer.com/article/10.1007%2Fs00894-015-2618-0
  • Lanig H., Reisen F., Whitley D., Schneider G., Banting L., Clark T.:
    In Silico Adoption of an Orphan Nuclear Receptor NR4A1
    In: PLoS ONE 10 (2015)
    ISSN: 1932-6203
    DOI: 10.1371/journal.pone.0135246
  • Petersen J., Lanig H., Munkert J., Bauer P., Müller-Uri F., Kreis W.:
    Progesterone 5β-reductases/iridoid synthases (PRISE): gatekeeper role of highly conserved phenylalanines in substrate preference and trapping is supported by molecular dynamics simulations
    In: Journal of Biomolecular Structure & Dynamics (2015), p. 1-14
    ISSN: 0739-1102
    DOI: 10.1080/07391102.2015.1088797

2014

  • Kling R., Tschammer N., Lanig H., Clark T., Gmeiner P.:
    Active-State Model of a Dopamine D2 Receptor - Gαi Complex Stabilized by Aripiprazole-Type Partial Agonists
    In: PLoS ONE 9 (2014), Article No.: e100069
    ISSN: 1932-6203
    DOI: 10.1371/journal.pone.0100069
    URL: http://journals.plos.org/plosone/article?id=10.1371/journal.pone.0100069

2013

  • Kling R., Lanig H., Clark T., Gmeiner P.:
    Active-State Models of Ternary GPCR Complexes: Determinants of Selective Receptor-G-Protein Coupling
    In: PLoS ONE 8 (2013), Article No.: e67244
    ISSN: 1932-6203
    DOI: 10.1371/journal.pone.0067244

2012

  • Wick C., Lanig H., Jäger C., Burzlaff N., Clark T.:
    Structural insight into the prolyl hydroxylase PHD2: A molecular dynamics and DFT study
    In: European Journal of Inorganic Chemistry (2012), p. 4973-4985
    ISSN: 1434-1948
    DOI: 10.1002/ejic.201200391

2011

  • Goetz A., Lanig H., Gmeiner P., Clark T.:
    Molecular dynamics simulations of the effect of the G-protein and diffusible ligands on the β2-adrenergic receptor
    In: Journal of Molecular Biology 414 (2011), p. 611-623
    ISSN: 0022-2836
    DOI: 10.1016/j.jmb.2011.10.015

2010

  • Borte S., Lanig H., Borte M., Fasshauer M., Sack U.:
    Therapeutic Implications of the IL-21: IL-4 Receptor System in Children with Common Variable Immunodeficiency Syndrome
    In: Klinische Pädiatrie 222 (2010), p. 362-367
    ISSN: 0300-8630
    DOI: 10.1055/s-0030-1265207
    URL: https://www.thieme-connect.de/DOI/DOI?10.1055/s-0030-1265207
  • Singer H., Kellner C., Lanig H., Aigner M., Stockmeyer B., Oduncu FS., Schwemmlein M., Stein C., Mentz K., Mackensen A., Fey G.:
    Effective elimination of acute myeloid leukemic cells by recombinant bispecific antibody derivatives directed against CD33 and CD16.
    In: Journal of immunotherapy (Hagerstown, Md. : 1997) 33 (2010), p. 599-608
    ISSN: 1537-4513
    DOI: 10.1097/CJI.0b013e3181dda225

2009

  • Ehrlich K., Götz A., Bollinger S., Tschammer N., Bettinetti L., Härterich S., Hübner H., Lanig H., Gmeiner P.:
    Dopamine D2, D3, and D4 selective phenylpiperazines as molecular probes to explore the origins of subtype specific receptor binding.
    In: Journal of Medicinal Chemistry 52 (2009), p. 4923-4935
    ISSN: 0022-2623
    DOI: 10.1021/jm900690y
  • Haberl F., Lanig H., Clark T.:
    Induction of the tetracycline repressor: Characterization by molecular-dynamics simulations
    In: Proteins-Structure Function and Bioinformatics 77 (2009), p. 857-866
    ISSN: 0887-3585
    DOI: 10.1002/prot.22505
  • Kormann C., Pimenta I., Löber S., Wimmer C., Lanig H., Clark T., Hillen W., Gmeiner P.:
    Diarylpropane-1,3-dione derivatives as TetR-inducing tetracycline mimetics: Synthesis and biological investigations
    In: ChemBioChem 10 (2009), p. 2924-2933
    ISSN: 1439-4227
    DOI: 10.1002/cbic.200900564

2008

  • Böiers U., Lanig H., Sehnert B., Holmdahl R., Burkhardt H.:
    Collagen type II is recognized by a pathogenic antibody through germline encoded structures.
    In: European Journal of Immunology 38 (2008), p. 2784-95
    ISSN: 0014-2980
    DOI: 10.1002/eji.200838238
  • Haberl F., Othersen O., Seidel U., Lanig H., Clark T.:
    Investigating Protein-Protein and Protein-Ligand Interactions by Molecular Dynamics Simulations
    In: High Performance Computing in Science and Engineering, Berlin: Springer, 2008, p. 153-164
    DOI: 10.1007/978-3-540-69182-2_12
    (anderer)
  • Lanig H., Clark T.:
    The Chemistry of Signal Transduction in the TetR System
    In: M. G. Hicks, C. Kettner (ed.): Systems Chemistry - Proceedings of the International Beilstein Workshop 2008, 2008
  • Rusu CF., Lanig H., Othersen O., Kryschi C., Clark T.:
    Monitoring biological membrane-potential changes: A CI QM/MM study
    In: Journal of Physical Chemistry B 112 (2008), p. 2445-2455
    ISSN: 1520-6106
    DOI: 10.1021/jp075372+

2007

  • Einsiedel J., Lanig H., Waibel R., Gmeiner P.:
    Molecular Building Kit of Fused-Proline-Derived Peptide Mimetics Allowing Specific Adjustment of the Dihedral Psi Angle
    In: Journal of Organic Chemistry 72 (2007), p. 9102-9113
    ISSN: 0022-3263
    DOI: 10.1021/jo701703e
  • Mark H., Pöschl E., Lanig H., Sasaki T., Deutzmann R., Mark K.:
    Distinct acidic clusters and hydrophobic residues in the alternative splice domains X1 and X2 of alpha7 integrins define specificity for laminin isoforms.
    In: Journal of Molecular Biology 371 (2007), p. 1188-203
    ISSN: 0022-2836
    DOI: 10.1016/j.jmb.2007.05.074
  • Seidel U., Othersen O., Lanig H., Beierlein F., Clark T.:
    Molecular Dynamics Characterization of the Structures and Induction Mechanisms of a Reverse Phenotype of the Tetracycline Receptor
    In: Journal of Physical Chemistry B 111 (2007), p. 6006-6014
    ISSN: 1520-6106
    DOI: 10.1021/jp0674468

2006

  • Beierlein F., Othersen O., Lanig H., Schneider S., Clark T.:
    Simulating FRET from tryptophan: Is the rotamer model correct?
    In: Journal of the American Chemical Society 128 (2006), p. 5142-5152
    ISSN: 0002-7863
    DOI: 10.1021/ja058414l
  • Dotzauer B., Grunert R., Bednarski PJ., Lanig H., Landwehr J., Troschütz R.:
    2,4-diamino-9H-pyrimido[4,5-b]indol-5-ols: Synthesis, in vitro cytotoxic activity, and QSAR investigations
    In: Bioorganic & Medicinal Chemistry 14 (2006), p. 7282-7292
    ISSN: 0968-0896
    DOI: 10.1016/j.bmc.2006.06.051
  • Homeyer N., Horn A., Lanig H., Sticht H.:
    AMBER force-field parameters for phosphorylated amino acids in different protonation states: phosphoserine, phosphothreonine, phosphotyrosine, and phosphohistidine.
    In: Journal of Molecular Modeling 12 (2006), p. 281-9
    ISSN: 0948-5023
    DOI: 10.1007/s00894-005-0028-4
  • Lanig H., Othersen O., Beierlein F., Seidel U., Clark T.:
    Molecular dynamics simulations of the tetracycline-repressor protein: The mechanism of induction
    In: Journal of Molecular Biology 359 (2006), p. 1125-1136
    ISSN: 0022-2836
    DOI: 10.1016/j.jmb.2006.04.014
  • Lanig H., Othersen O., Seidel U., Beierlein F., Exner T., Clark T.:
    Structural changes and binding characteristics of the tetracycline-repressor binding site on induction
    In: Journal of Medicinal Chemistry 49 (2006), p. 3444-3447
    ISSN: 0022-2623
    DOI: 10.1021/jm060289g
  • Othersen O., Lanig H., Clark T.:
    The structure of 5a,6-anhydrotetracycline and its Mg2+ complexes in aqueous solution
    In: Journal of Molecular Modeling 12 (2006), p. 953-963
    ISSN: 1610-2940
    DOI: 10.1007/s00894-005-0055-1
  • Othersen O., Waibel R., Lanig H., Gmeiner P., Clark T.:
    SCRF-DFT and NMR Comparison of Tetracycline and 5a,6-Anhydrotetracycline in Solution
    In: Journal of Physical Chemistry B 110 (2006), p. 24766-24774
    ISSN: 1520-6106
    DOI: 10.1021/jp064457s
    URL: http://pubs.acs.org/doi/abs/10.1021/jp064457s

2005

  • Böckler F., Lanig H., Gmeiner P.:
    Modeling the Similarity and Divergence of Dopamine D2-like Receptors and Identification of Validated Ligand-Receptor Complexes
    In: Journal of Medicinal Chemistry 48 (2005), p. 694-709
    ISSN: 0022-2623
    DOI: 10.1021/jm049612a

2004

  • Beierlein F., Lanig H., Othersen O., Schneider S., Clark T.:
    MD/CI-approach simulating FRET in proteins.
    In: ACS National Meeting Book of Abstracts 227 (2004), p. U1025-U1025
    ISSN: 0065-7727
    (anderer)
  • Breitinger HG, Lanig H, Vohwinkel C, Grewer C, Breitinger U, Clark T, Becker CM:
    Molecular dynamics simulation links conformation of a pore-flanking region to hyperekplexia-related dysfunction of the inhibitory glycine receptor
    In: Chemistry & Biology 11 (2004), p. 1339-1350
    ISSN: 1074-5521
    DOI: 10.1016/j.chembiol.2004.07.008
  • Horn A., Beierlein F., Lanig H., Schürer G., Clark T.:
    Quantum mechanical/molecular mechanical (QM/MM) docking: A new protocol and its evaluation for known test systems.
    In: ACS National Meeting Book of Abstracts 227 (2004), p. U1025-U1025
    ISSN: 0065-7727
    (Zeitungsartikel)
  • Lanig H., Bradl H., Jäck HM.:
    Three-dimensional modeling of a pre-B-cell receptor.
    In: Molecular Immunology 40 (2004), p. 1263-72
    ISSN: 0161-5890
    DOI: 10.1016/j.molimm.2003.11.030
  • Leypold C., Marian DT., Roman C., Schneider S., Schubert P., Scholz O., Hillen W., Clark T., Lanig H.:
    How does Mg2+ affect the binding of anhydrotetracycline in the TetR protein?
    In: Photochemical & Photobiological Sciences 3 (2004), p. 109-119
    ISSN: 1474-905X
    DOI: 10.1039/b303431n
  • Schürer G., Lanig H., Clark T.:
    Aeromonas proteolytica aminopeptidase: An investigation of the mode of action using a quantum mechanical/molecular mechanical approach
    In: Biochemistry 43 (2004), p. 5414-5427
    ISSN: 0006-2960
    DOI: 10.1021/bi0340191
  • Zink M., Lanig H., Troschütz R.:
    Structural variations of piritrexim, a lipophilic inhibitor of human dihydrofolate reductase: synthesis, antitumor activity and molecular modeling investigations.
    In: European Journal of Medicinal Chemistry 39 (2004), p. 1079-88
    ISSN: 0223-5234
    DOI: 10.1016/j.ejmech.2004.09.001
    URL: https://www.sciencedirect.com/science/article/pii/S022352340400176X?via%3Dihub

2003

  • Beierlein F., Lanig H., Schürer G., Horn A., Clark T.:
    Quantum mechanical/molecular mechanical (QM/MM) docking: an evaluation for known test systems
    In: Molecular Physics 101 (2003), p. 2469-2480
    ISSN: 0026-8976
    DOI: 10.1080/0026897031000092940
  • Braun M., Atalick S., Guldi DM., Lanig H., Brettreich M., Burghardt S., Hatzimarinaki M., Ravanelli E., Prato M., van Eldik R., Hirsch A.:
    Electrostatic complexation and photoinduced electron transfer between Zn-Cytochrome c and polyanionic fullerene dendrimers
    In: Chemistry - A European Journal 9 (2003), p. 3867-3875
    ISSN: 0947-6539
    DOI: 10.1002/chem.200204680
  • Lanig H.:
    Molecular Dynamics
    In: Chemoinformatics - A Textbook, Weinheim: Wiley-VCH, 2003, p. 359-375
  • Lanig H.:
    Molecular Mechanics
    In: Chemoinformatics - A Textbook, 2003, p. 338-358
  • Lanig H.:
    Molecular Mechanics
    In: Handbook of Chemoinformatics - From Data to Knowledge, Weinheim: Wiley-VCH, 2003, p. 920-946
  • Othersen O., Beierlein F., Lanig H., Clark T.:
    Conformations and tautomers of tetracycline
    In: Journal of Physical Chemistry B 107 (2003), p. 13743-13749
    ISSN: 1520-6106
    DOI: 10.1021/jp0364506
  • Othersen O., Lanig H., Clark T.:
    Systematic surface scan of the most favorable interaction sites of magnesium ions with tetracycline
    In: Journal of Medicinal Chemistry 46 (2003), p. 5571-5574
    ISSN: 0022-2623
    DOI: 10.1021/jm034199c

2002

  • Engel T., Käb G., Lanig H.:
    Intramolecular photoinduced electron transfer in zwitterionic quinolinium dyes - Experimental and theoretical studies.
    In: Zeitschrift für Physikalische Chemie-International Journal of Research in Physical Chemistry & Chemical Physics 216 (2002), p. 305-332
    ISSN: 0942-9352
    DOI: 10.1524/zpch.2002.216.3.305

2001

  • Hoffmann T., Lanig H., Waibel R., Gmeiner P.:
    Rational Molecular Design and EPC Synthesis of a Type VI ß-Turn Inducing Peptide Mimetic
    In: Angewandte Chemie International Edition 40 (2001), p. 3361-3364
    ISSN: 1433-7851
    DOI: 10.1002/1521-3773(20010917)40:183.0.CO;2-9
  • Lanig H.:
    Modeling and validation of protein structures.
    In: Nachrichten aus der Chemie 49 (2001), p. 1196-1199
    ISSN: 1439-9598
  • Lanig H., Utz W., Gmeiner P.:
    Comparative molecular field analysis of dopamine D4 receptor antagonists including 3-[4-(4-chlorophenyl)piperazin-1-ylmethyl]pyrazolo[1,5-a]pyridine (FAUC 113), 3-[4-(4-chlorophenyl)piperazin-1-ylmethyl]-1H-pyrrolo-[2,3-b]pyridine (L-745,870), and clozapine.
    In: Journal of Medicinal Chemistry 44 (2001), p. 1151-7
    ISSN: 0022-2623
    DOI: 10.1021/jm001055e
  • Lanig H., Utz W., Gmeiner P., Lanig H.:
    Comparative Molecular Field Analysis of Dopamine D4 Receptor Antagonists Including 3-[4-(4-Chlorophenyl)piperazin-1-ylmethyl]pyrazolo[1,5-a]pyridine (FAUC 113), 3-[4-(4-Chlorophenyl)piperazin-1-ylmethyl]-1H-pyrrolo[2,3-b]pyridine (L-745,870), and Clozapine
    In: Journal of Medicinal Chemistry 44 (2001), p. 1151-1157
    ISSN: 0022-2623
    DOI: 10.1021/jm001055e

2000

  • Grohmann A., Lanig H., Bauer W., Schmidt S., Heinemann FW.:
    Molecular dynamics of a Schiff base tetramacrocycle studied by NMR and MD simulations.
    In: Journal of Molecular Modeling 6 (2000), p. 119-125
    ISSN: 0948-5023
    DOI: 10.1007/PL00010723
  • Schmidt S., Bauer W., Heinemann FW., Lanig H., Grohmann A.:
    Spontaneous Assembly of a Schiff Base Tetramacrocycle.
    In: Angewandte Chemie-International Edition 39 (2000), p. 913-916
    ISSN: 1433-7851
    DOI: 10.1002/(SICI)1521-3773(20000303)39:5%3C913::AID-ANIE913%3E3.0.CO;2-Y
  • Schürer G., Lanig H., Clark T., Lanig H.:
    The mode of action of phospholipase A(2): Semiempirical MO calculations including the protein environment
    In: Journal of Physical Chemistry B 104 (2000), p. 1349-1361
    ISSN: 1520-6106
    DOI: 10.1021/jp993330i

1999

  • Clark T., Alex A., Beck B., Gedeck P., Lanig H.:
    A semiempirical QM/MM implementation and its application to the absorption of organic molecules in zeolites
    In: Journal of Molecular Modeling 5 (1999), p. 1-7
    ISSN: 0948-5023
    DOI: 10.1007/s008940050100
  • Hennemann M., Clark T., Lanig H.:
    3D-QSAR OF D4-antagonists based on full conformational searches and quantum mechanically derived descriptors
    In: ACS National Meeting Book of Abstracts 217 (1999), p. U682-U683
    ISSN: 0065-7727
  • Lanig H., Clark T., Gottschalk M., Schneider S.:
    Conformational Analysis of Tetracycline using Molecular Mechanical and Semiempirical MO-Calculations
    In: Journal of Molecular Modeling 5 (1999), p. 46-62
    ISSN: 1610-2940
    DOI: 10.1007/s008940050104

1998

  • Lanig H., Clark T.:
    QM/MM calculations on the dimerization of vancomycin
    In: Journal of Molecular Graphics & Modelling 16 (1998), p. 272-272
    ISSN: 1093-3263
  • Schürer G., Lanig H., Clark T.:
    The catalytic mechanism of phospholipase A2: Semiempirical calculations including the protein environment by a QM/MM approach
    In: Journal of Molecular Graphics & Modelling 16 (1998), p. 278-278
    ISSN: 1093-3263

1997

  • Clark T., Gedeck P., Lanig H., Beck B.:
    QM (semiempirical MO) MM binding studies.
    In: ACS National Meeting Book of Abstracts 214 (1997), p. 223-COMP
    ISSN: 0065-7727
    (anderer)
  • Clark T., Gedeck P., Lanig H., Schürer G.:
    Semi-empirical MO calculations on enzyme reaction mechanisms
    In: L. Banci, P. Comba (ed.): Molecular Modeling and Dynamics of Bioinorganic Systems, Dordrecht: Kluwer Academic Publishers, 1997, p. 307-317 (NATO ASI Series, Vol.41)
    DOI: 10.1007/978-94-011-5171-9_14
  • Lanig H., Hof M., Bringmann G., Schneider F.:
    Time-resolved fluorescence spectroscopy of helically distorted aromatic systems.
    In: Chemical Physics Letters 272 (1997), p. 478-483
    ISSN: 0009-2614
    DOI: 10.1016/S0009-2614(97)00540-X
  • Lanig H., Hutterer R., Schneider FW., Hof M.:
    Solvent relaxation behaviour of n-anthroyloxy fatty acids in PC-vesicles and paraffin oil: a time-resolved emission spectra study.
    In: BBA - Biochimica et Biophysica Acta 1323 (1997), p. 195-207
    ISSN: 0006-3002
    DOI: 10.1016/S0005-2736(96)00186-1

1995

  • Käb G., Engel T., Lanig H., Schneider F.:
    The Inverted Region of Electron Transfer in Intramolecular Fluorescence Quenching of Quinolinium Betaines.
    In: Berichte der Bunsengesellschaft für physikalische Chemie 99 (1995), p. 118-126
    ISSN: 0005-9021
    DOI: 10.1002/bbpc.19950990205
  • Lanig H., Engel T., Käb G., Schneider F.:
    Fluorescence quenching by electron transfer in quinolinium betaines. Semiempirical and experimental studies
    In: Chemical Physics Letters 235 (1995), p. 58-64
    ISSN: 0009-2614
    DOI: 10.1016/0009-2614(95)00078-I
    URL: https://www.sciencedirect.com/science/article/pii/000926149500078I?via%3Dihub

1994

  • Kastenholz F., Grell E., Bats J., Quinkert G., Brand C., Lanig H., Schneider FW.:
    Fluorescence studies and semiempirical calculations on alkali ion indicators
    In: Journal of Fluorescence 4 (1994), p. 243-246
    ISSN: 1053-0509
    DOI: 10.1007/BF01878457
    URL: https://link.springer.com/article/10.1007%2FBF01878457
  • Lanig H., Hof M., Stahl T., Schneider F.:
    Intramolecular Deactivation of Substituted Quinolinium Cations. Time-resolved Fluorescence and Semi-empirical Calculations.
    In: Chemical Physics Letters 220 (1994), p. 423-428
    ISSN: 0009-2614
    DOI: 10.1016/0009-2614(94)00204-5
    URL: https://www.sciencedirect.com/science/article/pii/0009261494002045?via%3Dihub#!

Contributions to Monographs

 

  • Semi-empirical MO Calculations on Enzyme Reaction Mechanisms.
    T. Clark, P. Gedeck, H. Lanig, G. Schürer, in Molecular Modeling and Dynamics of Bioinorganic Systems, L. Banci und P. Comba, Eds., NATO ASI Series, Kluwer Academic Publishers, Dordrecht, 1997, 307-317.
  • Molecular Mechanics.
    H. Lanig in Handbook of Chemoinformatics – From Data to Knowledge, J. Gasteiger, Ed., Vol. 3, Wiley-VCH, Weinheim, 2003, 920-946.
  • Molecular Mechanics.
    H. Lanig in Chemoinformatics – A Textbook, J. Gasteiger und T. Engel, Eds., Wiley-VCH, Weinheim, 2003, 338-358.
  • Molecular Dynamics.
    H. Lanig in Chemoinformatics – A Textbook, J. Gasteiger und T. Engel, Eds., Wiley-VCH, Weinheim, 2003, 359-375.
  • Investigating Protein-Protein and Protein-Ligand Interactions by Molecular Dynamics Simulations.
    F. Haberl, O. Othersen, U. Seidel, H. Lanig and T. Clark, in High Performance Computing in Science and Engineering, S. Wagner, M. Steinmetz, A. Bode, M. Brehm, Eds., Springer, Berlin, 2008, 153-164.
    Transactions of the Third Joint HLRB and KONWIHR Status and Result Workshop, Dec. 3-4, 2007, Leibniz Supercomputing Centre, Garching/Munich, Germany, 2007. ISBN-13: 978-3-540-69181-5
  • The Chemistry of Signal Transduction in the TetR System.
    H. Lanig and T. Clark, in Systems Chemistry, M. G. Hicks and C. Kettner, Eds., Proceedings of the International Beilstein Workshop 2008, Bozen, Italy.

 

Friedrich Alexander University Erlangen-Nürnberg
Department of Chemistry and Pharmacy

Nikolaus-Fiebiger-Str. 10
91058 Erlangen
Germany
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