Molecular modeling of the complexation of proteins with strong anionic polyelectrolytes
assistant professor, 南京大学
Electrostatically driven complexation in nature has been long realized with its important roles for regulating biological processes and drug design. We conducted a comprehensive study of the electrostatic complexation between proteins and anionic linear/dendritic polyelectrolytes, by means of molecular dynamics simulations with implicit solvent and explicit salt. Regarding all systems investigated here, our study demonstrates the crucial and ubiquitous role of condensed counterions which participates in the electrostatic complexation. We believe that our results open a new perspective for the rational design of charged polymeric drugs
Dr. Xiao Xu, obtained his PhD degree in theoretical physics in 2018 at Helmholtz-Zentrum Berlin, supervised by Prof. Jochiam Dzubiella. He is now serving as an assistant professor in Nanjing University of science and technology. His research interest lies on theories and computer simulations of soft matter, with an special emphasis on understanding the interaction between protein and polyelectrolyte.
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