Journal of Structural Chemistry

, Volume 50, Issue 5, pp 841–852 | Cite as

Study of caffeine-DNA interaction in aqueous solution by parallel Monte Carlo simulation

  • M. D. Kalugin
  • A. V. Teplukhin


Monte Carlo simulation of caffeine aqueous solutions containing a superhelical B-DNA fragment is performed using parallel computing. The binding sites of caffeine molecules with DNA were identified as well as the most probable structures of the resultant complexes. The degrees of caffeine molecule association in aqueous solutions with different concentrations were estimated and the main configuration types of molecular aggregates were revealed.


water structure caffeine DNA computer simulation Monte Carlo parallel computing 


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Copyright information

© Pleiades Publishing, Ltd. 2009

Authors and Affiliations

  1. 1.Institute of System ProgrammingRussian Academy of SciencesMoscowRussia
  2. 2.Institute of Mathematical Problems in BiologyRussian Academy of SciencesPushchinoRussia

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