Supreet Kaur

Coarse-grained approach to understanding behavior of polyelectrolytes solutions

The behavior of polyelectrolyte solutions and coacervates is a topic of current interest. I am working on development of coarse-grained approach to modeling polyelectrolyte solutions, with a goal of studying large systems with adequate chemical detail, including explicit solvent. The utilization of coarse-grained models for polymers overcomes the restriction for the atomistic models, such as system size and time scale, along with the advantage of having more chemical details as compared to simple models such as bead spring. My work includes the implementation of various enhanced sampling molecular dynamics techniques to compare conformational properties of CG and atomistic models.