Parallel Monte Carlo study on caffeine-DNA interaction in aqueous solution.

Authors

Kalugin, M.D., Teplukhin, A.V.

Abstract

Monte Carlo simulation of the caffeine-DNA interaction in aqueous solution at room temperature was carried out using parallel calculations on supercomputer. Very large simulation boxes were used containing superhelical B-DNA fragment surrounded by caffeine and water molecules. The most probable binding sites of caffeine molecules on the DNA surface as well as structural features of the respective caffeine-DNA complexes were revealed for several solutions' concentrations.

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Keywords

DNA, Monte Carlo methods, biology computing, molecular biophysics, parallel algorithms

Edition

Proceedings of the 2009 IEEE International Parallel and Distributed Processing Symposium, 2009.

Research Group

Compiler Technology

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