I got my PhD at Rutgers University, NJ in 2015 working with Prof. David Case. My thesis studied solvent and ion distributions around biomolecules using molecular dynamics simulation and integral equation theory (3D-RISM). I developed a theory to extract solvent and ion distribution from X-ray scattering data, revealing important differences between monovalent and divalent ion distributions around nucleic acids. Furthermore, these experimentally extracted solvent distribution could open a new way to calibrate biomolecular force fields.

I joined Prof. Dave Thirumalai’s group at UT Austin, TX as a postdoc in 2016. Here, I started working on the RNA folding problem, particularly how divalent ions (Mg2+, Ca2+) drive RNA folding. I developed a theory of divalent ion-phosphate interaction based on RISM. The new ion-phosphate potential, once incorporated into an accurate coarse-grained RNA force field, reproduced the divalent ion-dependent thermodynamics of RNA folding. The theory also provided the mechanism of how cations bind to phosphate groups in RNA using either inner shell or outer shell coordination.

I have recently turned my interest into the liquid-liquid phase separation problem, where RNA molecules with repeated sequence, such as (CAG)n and (CUG)n, phase separate into two liquid phases with different densities under certain circumstances. I developed a coarse-grained model, which reproduced the dependence of the phase separation on the chain length and monomer density. The aim here is to use simulations to understand the mechanism at the molecular level of the liquid-liquid phase separation.