Understanding the interactions between viruses and materials remains in its infancy, particularly in scenarios involving polarizable surfaces. Here we develop molecular models (both all-atom and coarse-graining) and novel analysis to characterize hydrophobic and hydrophilic interactions for advanced design of intelligent matter.

Nanomechanical properties of bio-compatible polymers play crucial roles in tissue scaffolds,  skin healing and filtration devices. Here we dev. models to explore the phase-behavior of PVA vs. relative humidity to determine the existing regimes of hydration & adsorption of water from AFM experiments. 

Multiscale models capture the crucial contributions of basepairing (folding) for overcoming entropic barriers during adsorption of RNA fragments onto surfaces. Mechanisms found also in RNA-protein/mebrane int. 

Theoretical models capture the local electrostatic forces between a nanoprobe-capsid, boosting the emergent field of high-resolution physical virology.