Izvestiya of Saratov University.
Physics
ISSN 1817-3020 (Print)
ISSN 2542-193X (Online)

molecular dynamics

Spectral manifestations of amino acids from immunoglobulin and tumor necrosis factor composition intermolecular interaction and effect of cyanine 7 on this interaction

Immunoglobulin and tumor necrosis factor complex formation, which is the basis of immunosuppressive drug etanercept therapeutic action, has been studied using quantum chemical modeling and molecular dynamics. The effect on the possibility of cyanine 7 on hydrogen bonds formation between amino acids from tumor necrosis factor and immunoglobulin has been considered.

Numerical Simulation of Vibronic Spectra for Polyatomic Molecules

Algorithms for vibrational analysis of the excited electronic states of molecules and calculations of molecular structure at electronic excitation are described. Algorithms are realized in the form of special programs. Basic data of programs are described. All initial data for this complex are formed on the basis of the molecular dynamics and quantum models.