Systematic analysis, aggregation and visualisation of interaction fingerprints for molecular dynamics simulation data
Sabrina Jaeger-Honz,
Karsten Klein,
Falk Schreiber
Abstract:Computational methods such as molecular docking or molecular dynamics (MD) simulations have been developed to simulate and explore the interactions between biomolecules. However, the interactions obtained using these methods are difficult to analyse and evaluate. Interaction fingerprints (IFPs) have been proposed to derive interactions from static 3D coordinates and transform them into 1D bit vectors. More recently, the concept has been applied to derive IFPs from MD simulations, which adds a layer of complexi… Show more
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