Molecular dynamics study of molecular mechanism of caffeine and actinocin derivatives interaction with DNA. I. Investigation of monomer and dimer structure of actinocin derivative in ion-hydrate environment
Keywords:
actinocin derivatives, dimerization, hydration, molecular dynamics method, ab initioAbstract
Interactions of the actinomycin derivative in monomeric and dimeric forms with the ion-hydration environment are studied by the molecular dynamics method. The influence of ions present in the solution for total molecular charge and character of ligand hydration is taken into account. Hydration schemes are in agreement with the experimental data for all systems under consideration. Structures of the most probable forms of the dimers are obtained and stabilizing forces in such complexes are analyzed.
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Published
2002-06-06
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Section
Molecular biophysics
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How to Cite
Molecular dynamics study of molecular mechanism of caffeine and actinocin derivatives interaction with DNA. I. Investigation of monomer and dimer structure of actinocin derivative in ion-hydrate environment. (2002). Biophysical Bulletin, 1(10), 36-41. https://periodicals.karazin.ua/biophysvisnyk/article/view/18384
