Journal publications

• [26] Mechanism of allosteric regulation of beta2-adrenergic receptor by cholesterol - Moutusi Manna, Miia Niemela, Joona Tynkkynen, Matti Javanainen, Waldemar Kulig, Daniel J Müller, Tomasz Rog Ilpo Vattulainen, eLife 5 (2016) e18432 (DOI: 0.7554/eLife.18432)
• [25] Cholesterol oxidation products and their biological importance - Waldemar Kulig, Lukasz Cwiklik, Piotr Jurkiewicz, Tomasz Rog and Ilpo Vattulainen, Chemistry and Physics of Lipids 119 (2016) 144-160 (DOI: 10.1016/j.chemphyslip.2016.03.001)
• [24] Oxidation of Cholesterol Changes the Physical Properties of Lipid Membranes - Waldemar Kulig, Agnieszka Olzynska, Piotr Jurkiewicz, Anu M Kantola, Moutusi Manna, Mohsen Pourmousa, Mario Vazdar, Lukasz Cwiklik, Tomasz Rog, George Khelashvili, Daniel Harries, Ville-Veikko Telkki, Martin Hof, Ilpo Vattulainen and Pavel Jungwirth, Biophysical Journal 110 (2016) 84a (DOI: 10.1016/j.bpj.2015.11.512)
• [23] Protocol to Avoid Possible Artifacts in Atomistic Simulation of GPCR Proteins whose Crystal Structure is Heavily Engineered - Moutusi Manna, Waldemar Kulig, Matti Javanainen, Joona Tynkkynen, Ulf Hensen, Daniel J Muller, Tomasz Rog and Ilpo Vattulainen, Biophysical Journal 110 (2016) 59a (DOI: 10.1016/j.bpj.2015.11.386)
• [22] Cis and Trans Unsaturated Phosphatidylcholine Bilayers: A Molecular Dynamics Simulation Study - Waldemar Kulig, Marta Pasenkiewicz-Gierula and T. Rog, Chemistry and Physics of Lipids 195 (2016) 12-20 (DOI: 10.1016/j.chemphyslip.2015.07.002)
• [21] Toward Atomistic Resolution Structure of Phosphatidylcholine Headgroup and Glycerol Backbone at Different Ambient Conditions - Alexandru Botan, Fernando Favela-Rosales, Patrick F. J. Fuchs, Matti Javanainen, Matej Kanduč, Waldemar Kulig, Antti Lamberg, Claire Loison, Alexander Lyubartsev, Markus S. Miettinen, Luca Monticelli, Jukka Määttä, O. H. Samuli Ollila, Marius Retegan, Tomasz Róg, Hubert Santuz, and Joona Tynkkynen, J. Phys. Chem. B 119 (2015) 15075. (DOI: 10.1021/acs.jpcb.5b04878)
• [20] Topologies, structures and parameter files for lipid simulations in GROMACS with the OPLS-aa force field: DPPC, POPC, DOPC, PEPC, and cholesterol - Waldemar Kulig, Marta Pasenkiewicz-Gierula and T. Rog,. Data in Brief 5 (2015) 333–336. (DOI: 10.1016/j.dib.2015.09.013)
• [19] Effect of Phosphatidic Acid on Biomembrane: Experimental and Molecular Dynamics Simulations Study - Urszula Kwolek, Waldemar Kulig, Paweł Wydro, Maria Nowakowska, Tomasz Rog and Mariusz Kepczynski, J. Phys. Chem. B 119 (2015) 10042 (DOI: 10.1021/acs.jpcb.5b03604)
• [18] How To Minimize Artifacts in Atomistic Simulations of Membrane Proteins, Whose Crystal Structure Is Heavily Engineered: B2-Adrenergic Receptor in the Spotlight - Moutusi Manna, Waldemar Kulig, Matti Javanainen, Joona Tynkkynen, Ulf Hensen, Daniel J. Muller, Tomasz Rog and Ilpo Vattulainen, J. Chem. Theory Comput. 11 (2015) 3432. (DOI: 10.1021/acs.jctc.5b00070)
• [17] Cholesterol under oxidative stress – how lipid membranes sense oxidation as cholesterol is being replaced by oxysterols - Waldemar Kulig, Agnieszka Olzybska, Piotr Jurkiewicz, Anu M. Kantola, Sanna Komulainen, Moutusi Manna, Mohsen Pourmousa, Mario Vazdar, Lukasz Cwiklik, Tomasz Rog, George Khelashvili, Daniel Harries, Ville-Veikko Telkki, Martin Hof, Ilpo Vattulainen and Pavel Jungwirth, Free Radical Biology and Medicine 84 (2015) 30. (DOI: 10.1016/j.freeradbiomed.2015.03.006)
• [16] Experimental determination and computational interpretation of biophysical properties of lipid bilayers enriched by cholesteryl hemisuccinate - W. Kulig, P. Jurkiewicz, A. Olzynska, J. Tynkkynen, M. Javanainen, M. Manna, T. Rog, M. Hof, I. Vattulainen and P. Jungwirth, BBA - Biomembranes 1848 (2015) 422. (DOI: 10.1016/j.bbamem.2014.10.032)
• [15] How well does cholesteryl hemisuccinate mimic cholesterol in saturated phospholipid bilayers? - W. Kulig, J. Tynkkynen, M. Javanainen, M. Manna, T. Rog, I. Vattulainen and P. Jungwirth, J. Mol. Model. 20 (2014) 2121. (DOI: 10.1007/s00894-014-2121-z)
• [14] Deciphering the Infrared Spectrum of the Protonated Water Pentamer and the Hybrid Eigen-Zundel Cation - W. Kulig and N. Agmon, Phys. Chem. Chem. Phys. 16 (2014) 4933. (DOI: 10.1039/C3CP54029D)
• [13] Both Zundel and Eigen Isomers Contribute to the IR Spectrum of the Gas-Phase H9O4+ Cluster - W. Kulig and N. Agmon, J. Phys. Chem. B 118 (2014) 278. (DOI: 10.1021/jp410446d)
• [12] A ‘clusters-in-liquid’ method for calculating infrared spectra identifies the proton-transfer mode in acidic aqueous solutions - W. Kulig and N. Agmon, Nature Chemistry 5 (2013) 29. (DOI: 10.1038/nchem.1503)
• [11] Excited-state polarizability in crystalline sexithiophene: Charge-transfer and vibronic effects - A. Stradomska, W. Kulig, M. Slawik and P. Petelenz, Chem. Phys. Lett. 529 (2012) 27. (DOI: 10.1016/j.cplett.2012.01.038)
• [10] Intermediate vibronic coupling in charge transfer states: Comprehensive calculation of electronic excitations in sexithiophene crystal - A. Stradomska, W. Kulig, M. Slawik and P. Petelenz, J. Chem. Phys. 134 (2011) 224505. (DOI: 10.1063/1.3597607)
• [9] Steric and electronic effects in the host-guest hydrogen bonding in clathrate hydrates - W. Kulig, P. Kubisiak and L. Cwiklik, J. Phys. Chem. A 115 (2011) 6149. (DOI: 10.1021/jp111245z )
• [8] Vibronic coupling in Frenkel and charge-transfer states of oligothiophene crystals - A. Stradomska, W. Kulig and P. Petelenz Phys. Stat. Solidi B 248 (2011) 408. (DOI: 10.1002/pssb.201000639)
• [7] Absorption profile and femtosecond intraband relaxation of the intense upper Davydov component in oligothiophenes - P. Petelenz and W. Kulig Phys. Stat. Solidi B 248 (2011) 412. (DOI: 10.1002/pssb.201000640)
• [6] Intraband relaxation of Frenkel excitons in sexithiophene crystals - P. Petelenz and W. Kulig Phys. Rev. B 80 (2009) 115127. (DOI: 10.1103/PhysRevB.80.115127 )
• [5] Spectral shape of intense exciton absorption in oligothiophene crystals - W. Kulig and P. Petelenz Phys. Rev. B 79 (2009) 094305. (DOI: 10.1103/PhysRevB.79.094305 )
• [4] Unusual features of the quaterthiophene electro-absorption spectrum - P. Petelenz, M. Slawik and W. Kulig Phys. Stat. Sol. C 6 (2009) 85-88. (DOI: 10.1002/pssc.200879885 )
• [3] Reactivity of a sodium atom in vibrationally excited water clusters - An ab initio molecular dynamic study - L. Cwiklik, P. Kubisiak, W. Kulig and P. Jungwirth Chem. Phys. Lett. 460 (2008) 112-115. (DOI: 10.1016/j.cplett.2008.05.075)
• [2] A Sodium Atom in a Large Water Cluster: Electron Delocalization and Infrared Spectra - L. Cwiklik, U. Buck, W. Kulig, P. Kubisiak and P. Jungwirth J. Chem. Phys. 128 (2008) 154306. (DOI: 10.1063/1.2902970)
• [1] Unbound exciton-phonon states in oligothiophene crystals - A model approach for spectroscopic purposes - P. Petelenz, W. Kulig, Chem. Phys. 343 (2008) 100-106. (DOI: 10.1016/j.chemphys.2007.10.025)

Conference presentations

• [12] W. Kulig, A. Olżyńska, P. Jurkiewicz, A. M. Kantola, S. Komulainen, M. Manna, M. Pourmousa, M. Vazdar, L. Cwiklik, T. Rog, G. Khelashvili, D. Harries, V.-V. Telkki, M. Hof, I. Vattulainen, P. Jungwirth, "Oxidation of Cholesterol Changes the Physical Properties of Lipid Membranes", Biophysical Society 60th Annual Meeting, Los Angeles, CA, USA, 2016
• [11] W. Kulig, N. Agmon, "Simulating the infrared spectra of small protonated water clusters", 248th National Meeting of the American-Chemical-Society (ACS), San Francisco, CA, USA, 2014
• [10] W. Kulig, N. Agmon, "Clusters-in-liquid IR identifies the proton transfer mode in acidic aqueous solution", Spring School on Path-Integral Molecular Dynamics, Toulouse, France, 2012
• [9] A. Stradomska, W. Kulig, P. Petelenz, "Sprzężenie wibronowe stanów frenklowskich i stanów z przeniesieniem ładunku w kryształach oligotiofenów", XVII Ogólnopolska Konferencja KRYSZTAŁY MOLEKULARNE, Polanica Zdrój - Wrocław, Polska, 2010
• [8] P. Petelenz, W. Kulig, "Absorption profile and femtosecond intraband relaxation of the upper Davydov component in oligothiophene crystals",The 9th International Conference on Excitonic and Photonic Processes in Condensed and Nano Materials, EXCON'10, Brisbane, Australia, 2010 - oral presentation
• [7] A. Stradomska, W. Kulig, P. Petelenz, "Vibronic coupling in frenkel and charge-transfer states of oligothiophene crystals.", The 9th International Conference on Excitonic and Photonic Processes in Condensed and Nano Materials, EXCON'10, Brisbane, Australia, 2010
• [6] W. Kulig, P. Petelenz, "Intraband relaxation of Frenkel excitons in sexithiophene crystals.", Central European Symposium on Theoretical Chemistry, Dobogoko, Hungary, 2009
• [5] W. Kulig, P. Petelenz, "Vibronic contribution to the spectral shape of intense exciton absorption in oligothiophene crystals.", Central European Symposium on Theoretical Chemistry, Hejnice, Czech Republic, 2008 - outstanding poster presentation award
• [4] W. Kulig, M. Slawik, M. Andrzejak, "Wysokoenergetyczne stany z przeniesieniem ladunku w krysztale kwatertiofenu.", XVI Ogolnopolska Konferencja KRYSZTALY MOLEKULARNE, Poznan-Blazejewko, Polska, 2008 - outstanding poster presentation award
• [3] P. Kubisiak, W. Kulig, "Sodium in water clusters - part II: Reactivity of a sodium atom in vibrationally excited water clusters.", Current Trends in Theoretical Chemistry, Cracow, Poland, 2008
• [2] W. Kulig, P. Kubisiak, "Sodium in water clusters - part I: IR spectrum and formation of the solvated electron.", Current Trends in Theoretical Chemistry, Cracow, Poland, 2008
• [1] W.Kulig, P. Petelenz, "Unbound exciton-phonon states in oligothiophene crystals - A model approach for spectroscopic purposes.", 43rd Symposium for Theoretical Chemistry, Saarbrucken, Germany, 2007

Other activities

• [8] Spring School in Computational Chemistry, Helsinki, Finland, 2016 - invited lecture
• [7] "Levi2" meeting 2015, Nove Hrady, Czech Republic, 2015
• [6] Spring School in Computational Chemistry, Helsinki, Finland, 2015 - invited lecture
• [5] Physics Days 2014, Helsinki, Finland, 2014
• [4] TAPPO Workshop, Levi, Finland, 2013
• [3] The Dead Sea Winter School and Workshop on Exciton dynamics in Natural and Man made Systems, Israel, 2013
• [2] Summer school and training in computational chemistry, Czech Academy of Science, Prague, 2007
• [1] Workshop on Theoretical Chemistry in Mariapfarr, Austria, 2007