Projects
List of my most recent projects.
Kinetic Monte Carlo Simulations for HBV
Coarse-grained kinetic Monte Carlo simulations to understand the effect of different drugs on Hepatitis B Virus capsid assembly.
Code
Details →
Elastic Network Model for HBV Assembly
Elastic network model (ENM) to study HBV capsid assembly dynamics, providing structural mechanics insights into how viral capsids form.
Code
Details →
AgenticVMD
An LLM-powered chatbot that converts plain English into VMD Tcl scripts to visualize and interact with molecular structures.
Code
Details →
Binding Affinity ML
An ML pipeline that predicts protein–ligand binding affinity from 3D crystal structures, beating the published RF-Score benchmark with a strict sequence-identity split.
Code
Details →