Publications Repository - Helmholtz-Zentrum Dresden-Rossendorf

1 Publication
Recent progress in application of computational chemistry to actinide interaction with biomolecules
Tsushima, S.ORC
Thanks to rapid advancement in computing technology, computer chemistry is becoming increasingly important in the field of biology. This approach is nowadays a common tool for drug discovery or for studying diseases such as HIV. In this talk, I will present several examples in which computer chemistry was applied for studying potential health risk of accidental ingestion of actinides and lanthanides. The new approach called “fragment molecular orbital method” has been implemented to drastically reduce computing time, which made it possible to calculate interactions of actinide/lanthanide with large biological molecules such as DNA and protein using full quantum mechanical description. In one example, how uranium ingestion could damage DNA in a molecular scale will be presented.
  • Invited lecture (Conferences)
    Engineering Physics Seminar Series at the Department of Engineering Physics of the McMaster University, 04.10.2019, Hamilton, Canada

Publ.-Id: 29757