Systematic Analysis of Biomolecular Conformational Ensembles with PENSA

Understand

Atomic-level simulations are widely used to study biomolecules and their dynamics.

• A common goal in such studies is to compare simulations of a molecular system under several conditions -- for example, with various mutations or bound ligands -- in order to identify differences between the molecular conformations adopted under these conditions.
• However, the large amount of data produced by simulations of ever larger and more complex systems often renders it difficult to identify the structural features that are relevant for a particular biochemical phenomenon.
• We present a flexible software package named PENSA that enables a comprehensive and thorough investigation into biomolecular conformational ensembles.