Michele Bonus

LignAmb25 is a new AMBER force field for lignin simulations that improves upon existing models by including diverse monolignol units and linkages, enabling accurate modeling of lignin structures and properties.

The paper presents the first complete structural model of the HlyA T1SS using cryo-EM and SAXS, revealing CLD domain dynamics and toxin binding mechanisms.

This study identifies a missense variant in FXR that impairs its conformational transition to an active state, leading to reduced BSEP expression and a PFIC phenotype.

PyPE_RESP is a tool for deriving RESP charges with multi-conformer and multi-molecule support, providing constraint group and non-constraint group charges.