Research

We develop computational methods to study and predict biomolecular structures, functions, and intermolecular interactions at atomic detail — from polarizable force fields and GPU-accelerated implicit solvent to machine-learned molecular surfaces.
Jun 5, 2026
Polarizable Gaussian Multipole force field

A next-generation polarizable force field built on Gaussian-distributed charges and multipoles.

Jun 4, 2026
Machine learning for molecular surfaces and implicit solvent

Neural models that accelerate molecular-surface generation and Poisson–Boltzmann electrostatics.

Jun 3, 2026
Binding free energies — MM/PBSA and alchemical methods

GPU-accelerated MM/PBSA and robust free-energy perturbation for binding-affinity prediction.

Jun 2, 2026
Allostery and disease-relevant protein dynamics

Cryptic allosteric sites and functional mutations in signaling and cancer targets.