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Researchers develop models to study polyelectrolytes, including DNA and RNA
Date:8/21/2014

tions takes a lot of computing power," Li says. "We've developed a more efficient technique to account for the effect of the ions, and that allows us to use less computing power and get quicker results. The computational cost of calculating the electrostatic interactions between the ions and polyelectrolytes is reduced to zero because the parameter is already accounted for within an existing model."

"Previous modeling techniques took an explicit approach, accounting for each individual ion," says William Fuss, an undergraduate at NC State and co-author of the paper. "Our technique takes an implicit approach, which is why we call it the 'implicit solvent ionic strength method,' or ISIS. We use a single parameter to control for the effect of the ions in a Dissipative Particle Dynamics model, which is already in widespread use. That means our method could be easily implemented by anyone using DPD software."

Using the ISIS method, researchers can identify potential polyelectrolyte system candidates for an application and then control the behavior of the polyelectrolytes by tweaking the number of ions in the system. This is done by increasing the concentration of salts in the system, because all salts are ionic when in an aqueous solution.


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Contact: Matt Shipman
matt_shipman@ncsu.edu
919-515-6386
North Carolina State University
Source:Eurekalert  

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