UNFOLD

UNFOLD predicts sequences of protein folding events using graph-based analyses on weighted secondary structure element graphs to elucidate time-ordered folding pathways.

Key Features:

• Weighted secondary structure element graphs: Represents proteins as weighted secondary structure element graphs for pathway inference.
• Recursive min-cut analysis: Applies recursive min-cut techniques to predict unfolding events from these graphs.
• Folding pathway derivation: Derives folding pathways by reversing the predicted sequence of unfolding events.
• Intermediate state identification: Identifies intermediate states and transitions that occur during folding.
• Conformational search guidance: Guides conformational space exploration and conformational searches.

Scientific Applications:

• Conformational space exploration: Guides conformational searches to support exploration of protein conformational space.
• Elucidation of folding mechanisms: Elucidates structured folding pathways and time-ordered sequences of folding events to reveal mechanisms and transitions.
• Case studies on known pathways: Has been demonstrated on several proteins with partially known pathways, providing examples for structural biology and bioinformatics.

Methodology:

Represents proteins as weighted secondary structure element graphs, applies recursive min-cut techniques to predict unfolding events, and reverses the unfolding sequence to infer the folding pathway.