Kontakt

Karl Kirschner
E-Mail: 
karl.kirschner [at] h-brs.de

Sankt Augustin

Please see English version for full information
Grantham-Allee 20
53754
Sankt Augustin
Raum: 
C 228

Profil

Please see English version for complete information.

Aufgabengebiete

  • Institut für Visual Computing
  • Visual Computing in der Theoretischen Chemie
  • Projekt Wolf2Pack: Newtonsche molekulare Modellierung. Um zuverlässige und akkurate Kräftefelder zu generieren, muss eine große Menge von Molekülen analysiert werden. Diese großen Datenmengen werden mithilfe des hochauflösenden HORNET Displays visualisiert und analysiert.

Lebenslauf

Kurzlebenslauf

  • 1999 Promotion in physikalischer Chemie an der University of Georgia (USA)
  • Veröffentlichungen (peer-reviewed publications): insgesamt 48 in ca. 23 verschiedenen Fachzeitschriften, 2 Buchkapitel
  • 2 U.S. Patent für einen pharmakologisch aktiven Wirkstoff, der Brustkrebs am Tiermodell (Maus) hemmt
  • Forschungsinteressen im Gebiet der Theoretischen Chemie (siehe auch ausführlicher Lebenslauf-Research Highlights):
    1. Force-field development for molecular modeling (e.g. Glycam06, Wolf2Pack)
    2. Biological modeling and drug design (e.g carbohydrates, lipids, breast cancer, ribosome)
    3. Modeling molecular nonbonded clusters (e.g. water clusters)
  • Betreuung von Studierenden in Forschungsprojekten: Insgesamt 44 Undergraduate students, 2 Master students, 2 Doctoral students
  • Bisherige Lehrveranstaltungen u.a. Physical Chemistry, Introduction to computational chemistry methods und The history of America's Adirondack Park

Ausführlicher Lebenslauf als PDF

Publikationen

Publications since 2015 (62 total since 1993)

Cesari, A.; Uccello Barretta, G.; Kirschner, K.N.; Pappalardo, M.; Basile, L.; Guccione, S.; Russotto, C.; Lauro, M. R.; Cavaliere, F. & Balzano, F. “Interaction of natural flavonoid eriocitrin with β-cyclodextrin and hydroxypropyl-β-cyclodextrin: an NMR and molecular dynamics investigation,” New J. Chem., The Royal Society of Chemistry, 2020, 44, 16431-16441 https://pubs.rsc.org/en/content/articlelanding/2020/nj/d0nj02022b#!divAbstract

K.N. Kirschner, S. Keil, K. Seuser, and C. Siefer, “Teaching Technical Journalism with an Engineering Foundation,” in 2020 IEEE Global Engineering Education Conference (EDUCON), Porto, Portugal, 2020, pp. 808-813, doi: 10.1109/EDUCON45650.2020.9125242. (Won Best Paper.)

K.N. Kirschner, D. Reith, and W. Heiden, “The performance of Dunning, Jensen, and Karlsruhe basis sets on computing relative energies and geometries,” Soft Materials, 2020, 18, 200-214 https://www.tandfonline.com/doi/full/10.1080/1539445X.2020.1714656

Schenk, M.R.; Köddermann, T.; Kirschner, K.N.; Knauer, S. & Reith, D.
“Molecular Dynamics in the Energy Sector: Experiment and Modeling of the CO2/CH4 Mixture,” Journal of Chemical & Engineering Data, 2020, 65, 1117-1123 https://pubs.acs.org/doi/10.1021/acs.jced.9b00503

Krämer, A.; Pickard, F.; Huang, J.; Venable, R.; Reith, D.; Kirschner, K.; Pastor, R. & Brooks, B. “Interactions of Water and Alkanes: Modifying Additive Force Fields to Account for Polarization Effects,” J. Chem. Theory Comput., 2019, 15 (6), 3854-3867  https://pubs.acs.org/doi/10.1021/acs.jctc.9b00016

Mitchell, S. R.; Larkin, K.; Grieselhuber, N. R.; Lai, T.-H.; Cannon, M.; Orwick, S.; Sharma, P.; Asemelash, Y.; Zhang, P.; Goettl, V. M.; Beaver, L.; Mims, A.; Puduvalli, V. K.; Blachly, J. S.; Lehman, A.; Harrington, B.; Henderson, S.; Breitbach, J. T.; Williams, K. E.; Dong, S.; Baloglu, E.; Senapedis, W.; Kirschner, K.; Sampath, D.; Lapalombella, R. & Byrd, J. C. “Selective targeting of NAMPT by KPT-9274 in acute myeloid leukemia, Blood Advances, American Society of Hematology, 2019, 3, 242-255  http://www.bloodadvances.org/content/3/3/242

 A. Bernardi, R. Faller, D. Reith, and K.N. Kirschner, “ACPYPE update for nonuniform 1-4 scale factors: Conversion of the GLYCAM06 force field from AMBER to GROMACS,” SoftwareX, 2019, 10, 100241 https://www.sciencedirect.com/science/article/pii/S2352711018300736

K. Kirschner, J. Bode, and D. Reith, “The International Chair - Concept and Benefits of a New Interdisciplinary Faculty Position,” in 2019 IEEE Global Engineering Education Conference (EDUCON), 2019, 775-780 https://ieeexplore.ieee.org/document/8725255

K. N. Kirschner, W. Heiden, and D. Reith. “Small alcohols revisited: CCSD(T) relative potential energies for the minima, first- and second-order saddle points, and torsion-coupled surfaces,” ACS Omega, 3(1):419–432, 2018 https://pubs.acs.org/doi/abs/10.1021/acsomega.7b01367

A. Bernardi, K.N. Kirschner, and R. Faller. “Structural analysis of human glycoprotein butyrylcholinesterase using atomistic molecular dynamics: The importance of glycosylation site ASN241,” PLOS ONE, 12(11):1–17, 11 2017 https://journals.plos.org/plosone/article?id=10.1371/journal.pone.0187994 

T. Köddermann, M.R. Schenk, M. Hülsmann, A. Krämer, K.N. Kirschner, and D. Reith. “Molecular dynamics simulation of membrane free energy profiles using accurate force field for ionic liquids.” In Scientific Computing and Algorithms in Industrial Simulations. Springer, Cham, 2017 https://link.springer.com/chapter/10.1007/978-3-319-62458-7_14

K. N. Kirschner, W. Heiden, and D. Reith. “Relative electronic and free energies of octane’s unique conformations. Molecular Physics, 115(9-12):1155–1165, 2017 https://www.tandfonline.com/doi/abs/10.1080/00268976.2016.1262076

R. Elfgen, M. Hülsmann A. Krämer, T. Köddermann, K.N. Kirschner, and D. Reith. “Optimized atomistic force fields for aqueous solutions of magnesium and calcium chloride: Analysis, achievements and limitations,” The European Physical Journal Special Topics, 225(8):1391–1409, 2016 https://link.springer.com/article/10.1140/epjst/e2016-60112-7

M. Hülsmann, K.N. Kirschner, A. Krämer, D.D. Heinrich, O. Krämer-Fuhrmann, and D. Reith. “Optimizing molecular models through force-field parameterization via the efficient combination of modular program packages. In Q. R. Snurr, S. C. Adjiman, and A. D. Kofke, editors, Foundations of Molecular Modeling and Simulation: Select Papers from FOMMS 2015, pages 53–77. Springer Singapore, Singapore, 2016 https://link.springer.com/chapter/10.1007/978-981-10-1128-3_4

K.N. Kirschner, D. Reith, O. Jato, and A. Hinkenjann. “Visualizing potential energy curves and conformations on ultra high-resolution display walls,” Journal of Molecular Graphics and Modelling, 62:174–180, 2015 https://www.sciencedirect.com/science/article/pii/S1093326315300577

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