MOLECULAR CALCULATIONS ON LIGAND-PROTEIN AND PROTEIN-PROTEIN INTERACTIONS BY MOLECULAR DYNAMICS SIMULATIONS AND QUANTUM

Karl Peter Wolschann
University of Vienna (Universität Wien)
Institut für Theoretische Chemie, Theoretische Chemie

VSC project / type: 70194 / internal

VSC-1 / status: 2011-04-11 - 2015-03-28 / finished
VSC-2 / status: 2015-10-02 - 2019-04-04 / finished
VSC-3 / status: 2018-04-24 - 2020-04-24 / active

Publications:

  • Kamsri P., Koohatammakun N., Srisupan A., Meewong P., Punkvang A., Saparpakorn P., Hannongbua S., Wolschann P., Prueksaaroon S., Leartsakulpanich U., Pungpo P.
    Rational design of InhA inhibitors in the class of diphenyl ether derivatives as potential anti-tubercular agents using molecular dynamics simulations
    SAR AND QSAR IN ENVIRONMENTAL RESEARCH 25, 473 (2014)

  • Alaghaz Abdel-Nasser M. A., Ammar Reda A. A., Koehler Gottfried, Wolschann Karl Peter, El-Gogary Tarek M.
    Synthesis, spectral and quantum chemical studies on NO-chelating sulfamonomethoxine-cyclophosph(V)azane and its Er(III) complex
    SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 128, 724 (2014)

  • Palangsuntikul Rungtiva, Berner Heinz, Berger Michael L., Wolschann Peter
    Holographic Quantitative Structure-Activity Relationships of Tryptamine Derivatives at NMDA, 5HT(1A) and 5HT(2A) Receptors
    MOLECULES 18, 8799 (2013)

  • Kamsri Pharit, Punkvang Auradee, Pongprom Nipawan, Srisupan Apinya, Saparpakorn Patchreenart, Hannongbua Supa, Wolschann Peter, Pungpo Pornpan
    Key Structural Features of Azanaphthoquinone Annelated Pyrrole Derivative as Anticancer Agents Based on the Rational Drug Design Approaches
    MOLECULAR INFORMATICS 32, 541 (2013)

  • Punkvang Auradee, Pungpo Pornpan, Kamsri Pharit, Kasamsri Dararat, Srisupan Apinya, Saparpakorn Patchreenart, Hannongbua Supa, Wolschann Peter, Prueksaaroon Supakit, Pongprom Nipawan
    Molecular Dynamics simulations of azanaphthoquinone annelated pyrrole derivatives as anticancer agent in DNA duplex
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 113, 555 (2013)

  • Boonyarattanakalin Kanokthip, Wolschann Peter, Toochinda Pisanu, Lawtrakul Luckhana
    Molecular dynamics simulations of UC781-cyclodextrins inclusion complexes in aqueous solution
    EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES 47, 752 (2012)

  • Kungwan Nawee, Plasser Felix, Aquino Adelia J. A., Barbatti Mario, Wolschann Peter, Lischka Hans
    The effect of hydrogen bonding on the excited-state proton transfer in 2-(2 '-hydroxyphenyl) benzothiazole: a TDDFT molecular dynamics study
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS 14, 9016 (2012)

  • Suramitr Songwut, Phalinyot Suphawarat, Wolschann Peter, Fukuda Ryoichi, Ehara Masahiro, Hannongbua Supa
    Photophysical Properties and Photochemistry of EE-, EZ-, and ZZ-1, 4-Dimethoxy-2,5-bis[2-(thien-2-yl)ethenyl] Benzene in Solution: Theory and Experiment
    JOURNAL OF PHYSICAL CHEMISTRY A 116, 924 (2012)

  • Daeungern Rathawat, Kungwan Nawee, Wolschann Peter, Aquino Adelia J. A., Lischka Hans, Barbatti Mario
    Excited-State Intermolecular Proton Transfer Reactions of 7-Azaindole(MeOH)(n) (n=1-3) Clusters in the Gas phase: On-the-Fly Dynamics Simulation
    JOURNAL OF PHYSICAL CHEMISTRY A 115, 14129 (2011)

  • Saparpakorn Patchreenart, Wolschann Peter, Karpfen Alfred, Pungpo Pornpan, Hannongbua Supa
    Systematic investigation on the binding of GW420867X as HIV-1 reverse transcriptase inhibitor
    MONATSHEFTE FUR CHEMIE 142, 961 (2011)

  • Pluempanupat Wanchai, Abraham Michael, Brecker Lothar, Wolschann Peter, Karpfen Alfred, Arion Vladimir B., Widhalm Michael
    Synthesis and Conformation of Chiral Biheteroaryls
    JOURNAL OF ORGANIC CHEMISTRY 76, 3222 (2011)

  • Decha Panita, Intharathep Pathumwadee, Udommaneethanakit Thanyarat, Sompornpisut Pornthep, Hannongbua Supot, Wolschann Peter, Parasuk Vudhichai
    Theoretical studies on the molecular basis of HIV-1RT/NNRTIs interactions
    JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY 26, 29 (2011)

  • Kitisripanya Nareerat, Saparpakorn Pachareenart, Wolschann Peter, Hannongbua Supa
    Binding of huperzine A and galanthamine to acetylcholinesterase, based on ONIOM method
    NANOMEDICINE-NANOTECHNOLOGY BIOLOGY AND MEDICINE 7, 60 (2011)



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