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Study of caffeine-DNA interaction in aqueous solution by parallel Monte Carlo simulation.
Kalugin M.D., Teplukhin A.V.
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.
parallel computing, water, structure, caffeine, DNA, computer simulation, Monte Carlo methods
Journal of Structural Chemistry, 2010.