Karol M. Langner, Ph.D.

http://mmqc.org

Research profile

  • Intermolecular interactions, electrostatic interactions.
  • Aromatic stacking complexes, DNA intercalation.
  • Mesoscale organization of soft matter


Publications

  1. K. M. Langner, W. Beker, E. Dyguda-Kazimierowicz, W. A. Sokalski, Tracking molecular charge distribuion along reaction paths with atomic multipole moments, Struct.Chem. 27 (2), 429-438 (2016) DOI
  2. W. Beker, K. M. Langner, E. Dyguda-Kazimierowicz, M. Feliks, W. A. Sokalski, Low cost prediction of relative stabilities of hydrogen bonded complexes from atomic multipole moments for overly short intermolecular distances, J.Comp.Chem. 34 (21), 1797-1799 (2013) DOI
  3. E. Chudyk, E. Dyguda-Kazimierowicz, K. M. Langner, W. A. Sokalski, A. Lodola, M. Mor, J. Sirirak, A. J. Mulholland, Non-Empirical Energetic Analysis of Reactivity and Covalent Inhibition of Fatty Acid Amide Hydrolase, J.Phys.Chem.B 117 (22), 6656-6666 (2013) DOI
  4. M. Ruppel, C. W. Pester, K. M. Langner, G. J. A. Sevink, H. G. Schoberth, K. Schmidt, V. S. Urban, J. W. Mays, A. Böker, Electric Field Induced Selective Disordering in Lamellar Block Copolymers, ACS Nano (2013) DOI
  5. E. Ploshnik, K. M. Langner, A. Halevi, M. Ben-Lulu, A. H. E. Müller, J. G. E. M. Fraaije, G. J. A. Sevink, R. Shenhar, Hierarchical Structuring in Block Copolymer Nanocomposites through Two Phase-Separation Processes Operating on Different Time Scales, Adv. Funct. Mater. (2013) DOI
  6. K. M. Langner, G. J. A. Sevink, Mesoscale modeling of block copolymer nanocomposites, Soft Matter 8 5102-5118 (2012) DOI
  7. K. M. Langner, W. Beker, W. A. Sokalski, Robust Predictive Power of the Electrostatic Term at Shortened Intermolecular Distances, J. Phys. Chem. Lett. 3 2785-2789 (2012) DOI
  8. K. M. Langner, T. Janowski, R. W. Góra, P. Dziekoński, W. A. Sokalski, P. Pulay, The ethidium-UA/AU intercalation site: effect of model fragmentation and backbone charge state, J. Chem. Theory Comput. 7 (8), 2600-2609 (2011) DOI
  9. N. M. O'Boyle, R. Guha, E. L. Willighagen, S. E. Adams, J. Alvarsson, J. Bradley, I. V. Filippov, R. M. Hanson, M. D. Hanwell, G. R. Hutchison, C. A. James, N. Jeliazkova, A. S. Lang, K. M. Langner, D. C. Lonie, D. M. Lowe, J. Pansanel, D. Pavlov, O. Spjuth, C. Steinbeck, A. L. Tenderholt, K. J. Theisen, P. Murray-Rust, Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years on, Journal of Cheminformatics 3 (37), (2011) DOI
  10. G. J. A. Sevink, M. Pinna, K. M. Langner, A. V. Zvelindovsky , Selective disordering of lamella-forming diblock copolymers under an electric field , Soft Matter 7 5161-5170 (2011) DOI
  11. N. M. O'Boyle, A. L. Tenderholt, K. M. Langner, cclib: a library for package-independent computational chemistry algorithms, J. Comp. Chem. 29 (5), 839-845 (2008) DOI
  12. K. M. Langner, W. A. Sokalski, J. Leszczynski, Intriguing relations of interaction energy components in stacked nucleic acids, J. Chem. Phys. 127 111102 (2007) DOI
  13. K. M. Langner, P. Kędzierski, W. A. Sokalski, J. Leszczynski, Physical nature of ethidium and proflavine interactions with nucleic acid bases in the intercalation plane, J. Phys. Chem. B 110 (19), 9720-9727 (2006) DOI
  14. K. M. Langner, M.Sc. Thesis: Modelowanie oddziaływań ligandów aromatycznych z kwasami nukleinowymi, (2005) [download PDF (in Polish)]
  15. B. Szabat, K. M. Langner, B. Klösgen, K. Weron, A continuous-time random-walk approach to the cole-davidson dielectric response of dipolar liquids, Acta Phys. Pol. B 36 (5), 1823-1835 (2005)
  16. A. Woźniacka, K. M. Langner, D. P. McCauliffe, A. Sysa-Jędrzejowska, M. Langner, Quantitative evaluation of 52 kD Ro/SS-A intracellular distribution in keratinocytes exposed to UVB radiation, Opt. Appl. 34 (1), 77-85 (2004)

Conference presentations

  1. K. M. Langner, Robert W. Góra, W. A. Sokalski, Analysis of interaction energies for molecular systems of unprecedented size (poster), Modelling and Design of Molecular Materials, Piechowice, Poland, 2008
  2. K. M. Langner, W. A. Sokalski, Intruiging relations of the stacking interaction energy components for DNA bases (poster), Isolated Biomolecules and Biomolecular Interactions, Valladolid, Spain, 2008
  3. K. M. Langner, W. A. Sokalski, Stacked nucleic acid bases: statistical correlation of interaction terms, electrostatic excimer interactions (poster), Modeling Interactions in Biomolecules III, Prague, Czech Republic, 2007
  4. K. M. Langner, W. A. Sokalski, J. Leszczynski, Stacked nucleic acid bases: insight from the theory of intermolecular interactions (poster), Gordon Research Conference: Biological Molecules In The Gas Phase, Bates College, ME, U.S.A., 2007
  5. K. M. Langner, W. A. Sokalski, Statistical relationships between interaction components in stacked nucleic acid bases (poster), Progress in ab initio modelling of biomolecules: towards computational spectroscopy, Rome, Italy, 2007
  6. K. M. Langner, W. A. Sokalski, Significance of electrostatic interactions in nucleic acid base stacking complexes (short talk), ESF Research Conference: Biomolecules - From Gas Phase Properties to Reactions Relevant in Living Cells, Obergurgl, Austria, 2006
  7. K. M. Langner, W. A. Sokalski, Relevance and requirements for the convergence of electrostatic multipole interactions in biopolymers (poster), Structure and Function of Biomolecules II, Będlewo near Poznań, Poland, 2006
  8. K. M. Langner, P. Kedzierski, W. A. Sokalski, J. Leszczynski, The physical nature of ethidium and proflavine alignment in nucleic acid intercalation complexes (poster), Modelling Interactions in Biomolecules II, Prague, Czech Republic, 2005
  9. K. M. Langner, B. Klosgen, A setup for the dielectric relaxation spectroscopy of miniature fluid samples (poster), International Conference on Biological Physics, Göteborg, Sweden, 2004
  10. K. M. Langner, P. Kedzierski, W. A. Sokalski, J. Leszczynski, Analysis of the intermolecular interactions of intercalation: the ethidium chromophore between GC/CG DNA base pairs (poster), Modelling and Design of Molecular Materials, Wrocław, Poland, 2004

Tematy prac dyplomowych i badawczych (Research topics for students)

  • Analiza oddziaływań aromatycznych w układach typu stacking.
  • Kodowanie i testowanie algorytmów chemii obliczeniowej w Pythonie dla biblioteki cclib.