Dr. Harald Lanig

PD Dr. Harald Lanig, Dipl.-Chem.

Executive Secretary

Erlangen National High Performance Computing Center (NHR@FAU)
Administrative Office

Room 2.043 c/o RRZE
NHR@FAU, Martensstraße 1
91058 Erlangen

Phone number: +49 9131 85-71112
Fax number: +49 9131 85-28167
Email: harald.lanig@fau.de
Website: https://www.chemistry.nat.fau.eu/lanig/

About me

I received my Dr. rer. nat. from the Institute of Physical Chemistry at the Julius-Maximilians University of Würzburg. The German title of my thesis, supervised by Prof. Dr. Friedemann W. Schneider, is “Das intramolekulare Deaktivierungsverhalten elektronisch angeregter Arylverbindungen: Fluoreszenzspektroskopie und semiempirische Modellrechnungen”. After joining the research group of Prof. Dr. Tim Clark at the Computer-Chemie-Centrum of the University of Erlangen-Nuremberg, I finished my Habilitation in Pharmaceutical Chemistry on “Molecular dynamics simulations to investigate structure and properties of small organic molecules and biopolymers” in 2012. From 11/2013 to 10/2019, I was the Managing Director of the Central Institute for Scientific Computing (ZISC) at the University of Erlangen-Nuremberg (see the campus map). Then, as ZISC coworker, I was responsible for the Research Data Management within the Collaborative Research Centers CRC 814 (Additive Manufacturing) and CRC 1411 (Design of Particulate Products).

After moving to the University’s new established National Center for High Performance Compting (NHR@FAU), I am holding the position of an Executive Secretary at the NHR@FAU administrative office. Beside administrative tasks, my research activities focus on the application of comparative modelling techniques, molecular dynamics simulations, and protein-ligand docking methods to investigate structure, properties and function of biomolecules and their interactions.

Information about me in Google Scholar Scopus ORCID PubMed

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.