Physical mechanisms of interaction of actinocin derivatives with DNA. 8. Computer modeling of structure and hydration of actinocin derivatives with different length of aminoalkyl chains

Authors

  • D.B.Anischenko V.N. Karazin Kharkov National University Author
  • E.G.Bereznyak Institute for Radiophysics and Electronics NAS of Ukraine Author
  • A.V.Shestopalova Institute for Radiophysics and Electronics NAS of Ukraine Author
  • V.Ya.Maleev Institute for Radiophysics and Electronics NAS of Ukraine Author

Keywords:

Actinocin derivatives, quantum-chemical calculations, hydration, Monte Carlo simulation

Abstract

For the first time the equilibrium molecular structures and atomic charges of new synthesized actinocin derivatives have been determined by quantum-chemical calculations. Computer simulation of hydration of actinocin derivatives with different length of aminoalkyl chains has been carried out with help of Monte Carlo method. The results of computer modeling allow us to estimate the hydration properties of investigated compounds on the molecular level and to compare them with experimental data of investigation the hydration of actinocin derivatives.

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Author Biographies

  • D.B.Anischenko, V.N. Karazin Kharkov National University

    4 Svobody Sq.,61077, Kharkov, Ukraine

  • E.G.Bereznyak, Institute for Radiophysics and Electronics NAS of Ukraine

    12 Ak.Proskura str., 61085, Kharkov, Ukraine

  • A.V.Shestopalova, Institute for Radiophysics and Electronics NAS of Ukraine

    12 Ak.Proskura str., 61085, Kharkov, Ukraine

  • V.Ya.Maleev, Institute for Radiophysics and Electronics NAS of Ukraine

    12 Ak.Proskura str., 61085, Kharkov, Ukraine

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Published

2002-06-05

Issue

Vol. 2 No. 11 (2002): Біофізичний вісник

Section

Molecular biophysics

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How to Cite

Physical mechanisms of interaction of actinocin derivatives with DNA. 8. Computer modeling of structure and hydration of actinocin derivatives with different length of aminoalkyl chains. (2002). Biophysical Bulletin, 2(11), 25-29. https://periodicals.karazin.ua/biophysvisnyk/article/view/18491

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