Recently, at the 249th American Chemical Society (ACS) Conference in Denver, Colorado, the new computer simulation technology released by North Carolina State University, the Recessive Solvent Ion Intensity Method (ISIS), obtained a sub-item of computational chemistry. The award for excellence is based on "an important step toward the efficient use of computers in simulating the wide application prospects of various polyelectrolyte systems."
The results were completed by Dr. Li Nan, Ph.D., North Carolina State University, and Prof. Yaoslava Ying Ling, molecular modeling scientist. The results of the study were published in the January 2015 issue of Macromolecule Theory and Simulation as cover articles. It was reported by many websites such as the Physicist Organization Network.
Li Nan said that the new simulation technology is mainly to use a single parameter to automatically simulate the ion effect in the system, making the computer simulation efficiency "increased to an unprecedented level." In general, simulating a complex polyelectrolyte aqueous solution system requires a lot of time and resources. The main task is to track the interaction of each molecule or ion with each polyelectrolyte monomer, but the system usually contains a large number of molecules, ions, and polymers. monomer. Therefore, "the computer simulation of a complex polyelectrolyte system has a certain degree of difficulty. With the general atomic-scale and coarse-grained simulation methods, the simulation efficiency and accuracy are not ideal."
Polyelectrolytes have a wide range of industrial applications, such as thickeners, dispersants, emulsifiers, etc. The use of this novel technology can be used to simulate large-scale polyelectrolyte systems and quickly identify potential polyelectrolyte system candidates. Li Nan said: "This method can more quickly complete the computer simulation of complex polyelectrolyte systems, which will help researchers design new polyelectrolyte materials."
It is worth noting that, in addition to greatly speeding up the development of new polyelectrolyte materials, this technology also contributes to the study of natural polyelectrolytes. The biological macromolecule DNA, RNA and many proteins and peptides that are closely related to life and health in the human body are polyelectrolytes. Therefore, the technology will be used in the diagnosis of genetic diseases, exploration of gene repair, large-scale screening and development of cancer drugs, and the discovery of vital structures. Life and medicine play a major role. (Reporter Fang Linlin correspondent Cao Xia)
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