Parallel Monte Carlo study on caffeine-DNA interaction in aqueous solution.
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.Full text of the paper in pdf
Proceedings of the 2009 IEEE International Parallel and Distributed Processing Symposium, 2009.