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

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Abstract

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.

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Authors and Affiliations

  1. Institute of System Programming, Russian Academy of Sciences, Moscow, Russia

    M. D. Kalugin

  2. Institute of Mathematical Problems in Biology, Russian Academy of Sciences, Pushchino, Russia

    A. V. Teplukhin

Authors
  1. M. D. Kalugin
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  2. A. V. Teplukhin
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Correspondence to A. V. Teplukhin.

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Original Russian Text Copyright © 2009 by M. D. Kalugin and A. V. Teplukhin

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Translated from Zhurnal Strukturnoi Khimii, Vol. 50, No. 5, pp. 878–889, September–October, 2009.

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Kalugin, M.D., Teplukhin, A.V. Study of caffeine-DNA interaction in aqueous solution by parallel Monte Carlo simulation. J Struct Chem 50, 841–852 (2009). https://doi.org/10.1007/s10947-009-0126-8

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  • DOI: https://doi.org/10.1007/s10947-009-0126-8

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