Carolina Pérez-Segura

The paper develops and validates a method to quantify dynamic protein binding pockets using the HBV capsid assembly modulator site as a model, demonstrating robust performance across conformational states.

The paper uses a kinetic Monte Carlo model to simulate how CAMs alter HBV capsid assembly, revealing mechanisms that lead to noninfectious structures.

This study compares the binding of CAMs to two forms of HBV capsid protein, showing structural differences in CAM site adaptation between assembly-active and -inactive forms.

This paper uses all-atom MD simulations to show how CAMs alter HBV capsid structure by inducing strain propagation and morphological changes through interdimer interfaces.