IFTI's Scientific Communications Center has reported that physicists have developed a mathematical method that allows more accuracy to predict the behavior of complex molecules under the conditions of powerful electricity. Research results can help create drugs, accelerate the structural analysis of compounds.
Professor Oleg Tolstikhin and colleagues Kirill Bazarov are devoted to tunneling ionization – the process of electrons leaving the molecule under the influence of a strong field. Previously, the calculations of such quantum interactions required large computing resources. Russian physicists have proposed a method based on the function of green, helping to significantly reduce the calculation time, maintain accuracy.
Using a new approach, scientists have simulated the behavior of the electrons in the water, the molecules of benzene and leicin amino acids. In calculations, the previous discovered effects have been found, for example, dramatically changes in the nature of molecular orbit with important field intensity. The abnormalities in the motion of electrons containing information about the geometry of molecules are also revealed. These data can become the basis for new methods to analyze the structure of substances, recorded in the center.
In particular, the discovery of “swirling electrons” – particles with complicated trajectories occur during the ionization process. According to Tolstikhin, this phenomenon opens the path to technologies that can distinguish between mirrors of molecules. Such isomers often have different biological activities, which is important when creating safe drugs.