Thérèse E. Malliavin

Influence of stereochemistry in a local approach for calculating protein conformations

The paper calculates protein conformations using local stereochemistry knowledge and the interval Branch-and-Prune algorithm, showing that stereochemistry variations improve computational efficiency.

Conformational Space of the Translocation Domain of Botulinum Toxin: Atomistic Modeling and Mesoscopic Description of the Coiled-Coil Helix Bundle

The paper investigates the conformational changes of the translocation domain of botulinum toxin using atomistic simulations and the Twister model to understand its interaction with membranes.

In silico conformational features of botulinum toxins A1 and E1 according to the intraluminal acidification

This study uses molecular dynamics simulations to analyze conformational changes in botulinum toxins A1 and E1 under different pH conditions, revealing domain movements and structural dynamics.

Systematic exploration of protein conformational space using a Distance Geometry approach

This paper improves the iBP algorithm for protein conformational space exploration by introducing TAiBP, which reduces computational complexity using peptide fragments and SOM clustering, achieving accurate results for small proteins.

Cancer Cell Line Profiler (CCLP): a webserver for the prediction of compound activity across the NCI60 panel

CCLP predicts compound activity across the NCI60 panel using a multi-task Random Forest model and provides prediction errors via conformal prediction.