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 Journal of Cheminformatics 16 2024 ), Article No.: 96 ISSN: 1758-2946 10.1186/s13321-024-00890-5 Dorfner M. , Klein J. , Senkleiter K. , Lanig H. Kreis W. , Munkert J. :Addressing the Evolution of Cardenolide Formation in Iridoid-Synthesizing Plants: Site-Directed Mutagenesis of PRISEs (Progesterone-5β-Reductase/Iridoid Synthase-like Enzymes) of Plantago Species Molecules 29 2024 ), Article No.: 5788 ISSN: 1420-3049 10.3390/molecules29235788 2023 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 Annals of the Rheumatic Diseases 2022 )ISSN: 0003-4967 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 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 Phytochemistry 187 2021 ), Article No.: 112710 ISSN: 0031-9422 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 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 Journal of Molecular Modeling 26 2020 ), Article No.: 42 ISSN: 1610-2940 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 ChemMedChem 2020 )ISSN: 1860-7179 10.1002/cmdc.202000180 2019 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. Journal of Cheminformatics 8 2016 ), p. 18 ISSN: 1758-2946 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 Matrix Biology 56 2016 ), p. 132-149 ISSN: 0945-053X 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 Journal of Molecular Modeling 21 2015 ), p. 62 ISSN: 0948-5023 10.1007/s00894-015-2618-0 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 PLoS ONE 10 2015 )ISSN: 1932-6203 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 Journal of Biomolecular Structure & Dynamics 2015 ), p. 1-14 ISSN: 0739-1102 10.1080/07391102.2015.1088797 2014 2013 2012 2011 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 Klinische Pädiatrie 222 2010 ), p. 362-367 ISSN: 0300-8630 10.1055/s-0030-1265207 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. Journal of immunotherapy (Hagerstown, Md. : 1997) 33 2010 ), p. 599-608 ISSN: 1537-4513 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. Journal of Medicinal Chemistry 52 2009 ), p. 4923-4935 ISSN: 0022-2623 10.1021/jm900690y Haberl F. , Lanig H. Clark T. :Induction of the tetracycline repressor: Characterization by molecular-dynamics simulations Proteins-Structure Function and Bioinformatics 77 2009 ), p. 857-866 ISSN: 0887-3585 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 ChemBioChem 10 2009 ), p. 2924-2933 ISSN: 1439-4227 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. European Journal of Immunology 38 2008 ), p. 2784-95 ISSN: 0014-2980 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 10.1007/978-3-540-69182-2_12 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 Journal of Physical Chemistry B 112 2008 ), p. 2445-2455 ISSN: 1520-6106 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 Journal of Organic Chemistry 72 2007 ), p. 9102-9113 ISSN: 0022-3263 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. Journal of Molecular Biology 371 2007 ), p. 1188-203 ISSN: 0022-2836 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 Journal of Physical Chemistry B 111 2007 ), p. 6006-6014 ISSN: 1520-6106 10.1021/jp0674468 2006 Beierlein F. Othersen O. , Lanig H. Schneider S. Clark T. :Simulating FRET from tryptophan: Is the rotamer model correct? Journal of the American Chemical Society 128 2006 ), p. 5142-5152 ISSN: 0002-7863 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 Bioorganic & Medicinal Chemistry 14 2006 ), p. 7282-7292 ISSN: 0968-0896 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. Journal of Molecular Modeling 12 2006 ), p. 281-9 ISSN: 0948-5023 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 Journal of Molecular Biology 359 2006 ), p. 1125-1136 ISSN: 0022-2836 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 Journal of Medicinal Chemistry 49 2006 ), p. 3444-3447 ISSN: 0022-2623 10.1021/jm060289g Othersen O. , Lanig H. Clark T. :The structure of 5a,6-anhydrotetracycline and its Mg2+ complexes in aqueous solution Journal of Molecular Modeling 12 2006 ), p. 953-963 ISSN: 1610-2940 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 Journal of Physical Chemistry B 110 2006 ), p. 24766-24774 ISSN: 1520-6106 10.1021/jp064457s http://pubs.acs.org/doi/abs/10.1021/jp064457s 2005 2004 Beierlein F. Lanig H. Othersen O. , Schneider S. Clark T. :MD/CI-approach simulating FRET in proteins. ACS National Meeting Book of Abstracts 227 2004 ), p. U1025-U1025 ISSN: 0065-7727 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 Chemistry & Biology 11 2004 ), p. 1339-1350 ISSN: 1074-5521 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. ACS National Meeting Book of Abstracts 227 2004 ), p. U1025-U1025 ISSN: 0065-7727 Lanig H. Bradl H. , Jäck HM. :Three-dimensional modeling of a pre-B-cell receptor. Molecular Immunology 40 2004 ), p. 1263-72 ISSN: 0161-5890 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? Photochemical & Photobiological Sciences 3 2004 ), p. 109-119 ISSN: 1474-905X 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 Biochemistry 43 2004 ), p. 5414-5427 ISSN: 0006-2960 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. European Journal of Medicinal Chemistry 39 2004 ), p. 1079-88 ISSN: 0223-5234 10.1016/j.ejmech.2004.09.001 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 Molecular Physics 101 2003 ), p. 2469-2480 ISSN: 0026-8976 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 Chemistry - A European Journal 9 2003 ), p. 3867-3875 ISSN: 0947-6539 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 Journal of Physical Chemistry B 107 2003 ), p. 13743-13749 ISSN: 1520-6106 10.1021/jp0364506 Othersen O. , Lanig H. Clark T. :Systematic surface scan of the most favorable interaction sites of magnesium ions with tetracycline Journal of Medicinal Chemistry 46 2003 ), p. 5571-5574 ISSN: 0022-2623 10.1021/jm034199c 2002 2001 Hoffmann T. , Lanig H. Waibel R. , Gmeiner P. Rational Molecular Design and EPC Synthesis of a Type VI ß-Turn Inducing Peptide Mimetic Angewandte Chemie International Edition 40 2001 ), p. 3361-3364 ISSN: 1433-7851 10.1002/1521-3773(20010917)40:183.0.CO;2-9 Lanig H. Modeling and validation of protein structures. 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. Journal of Medicinal Chemistry 44 2001 ), p. 1151-7 ISSN: 0022-2623 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 Journal of Medicinal Chemistry 44 2001 ), p. 1151-1157 ISSN: 0022-2623 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. Journal of Molecular Modeling 6 2000 ), p. 119-125 ISSN: 0948-5023 10.1007/PL00010723 Schmidt S. , Bauer W. Heinemann FW. Lanig H. Grohmann A. :Spontaneous Assembly of a Schiff Base Tetramacrocycle. Angewandte Chemie-International Edition 39 2000 ), p. 913-916 ISSN: 1433-7851 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 Journal of Physical Chemistry B 104 2000 ), p. 1349-1361 ISSN: 1520-6106 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 Journal of Molecular Modeling 5 1999 ), p. 1-7 ISSN: 0948-5023 10.1007/s008940050100 Hennemann M. Clark T. , Lanig H. 3D-QSAR OF D4-antagonists based on full conformational searches and quantum mechanically derived descriptors 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 Journal of Molecular Modeling 5 1999 ), p. 46-62 ISSN: 1610-2940 10.1007/s008940050104 1998 1997 Clark T. , Gedeck P. , Lanig H. Beck B. :QM (semiempirical MO) MM binding studies. ACS National Meeting Book of Abstracts 214 1997 ), p. 223-COMP ISSN: 0065-7727 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) 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. Chemical Physics Letters 272 1997 ), p. 478-483 ISSN: 0009-2614 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. BBA - Biochimica et Biophysica Acta 1323 1997 ), p. 195-207 ISSN: 0006-3002 10.1016/S0005-2736(96)00186-1 1995 1994 Kastenholz F. , Grell E. , Bats J. , Quinkert G. , Brand C. , Lanig H. Schneider FW. :Fluorescence studies and semiempirical calculations on alkali ion indicators Journal of Fluorescence 4 1994 ), p. 243-246 ISSN: 1053-0509 10.1007/BF01878457 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. Chemical Physics Letters 220 1994 ), p. 423-428 ISSN: 0009-2614 10.1016/0009-2614(94)00204-5 https://www.sciencedirect.com/science/article/pii/0009261494002045?via%3Dihub#! Contributions to Monographs
Semi-empirical MO Calculations on Enzyme Reaction Mechanisms. Molecular Mechanics. Molecular Mechanics. Molecular Dynamics. Investigating Protein-Protein and Protein-Ligand Interactions by Molecular Dynamics Simulations. High Performance Computing in Science and Engineering, S. Wagner, M. Steinmetz, A. Bode, M. Brehm, Eds., Springer, Berlin, 2008, 153-164. The Chemistry of Signal Transduction in the TetR System. Proceedings of the International Beilstein Workshop 2008 , Bozen, Italy.
