chiLife

chiLife performs in silico site-directed spin label (SDSL) modeling for electron paramagnetic resonance (EPR) spectroscopy, including double electron-electron resonance (DEER), to predict spin-label conformations and interspin distances on protein structures.

Key Features:

• In Silico Spin Labeling: Attaches rotamer ensemble representations of spin labels to protein structures to model spin-label conformations.
• Customizable Pipelines: Enables construction of custom analysis and modeling pipelines that use SDSL EPR experimental data.
• Extensibility with Custom Components: Supports addition of user-defined spin labels, scoring functions, and modeling methods.
• Integration Capabilities: Integrates with third-party molecular modeling software via Python interfaces.

Scientific Applications:

• DEER distance prediction: Predicts and aids interpretation of DEER-derived interspin distances by modeling spin-label conformations.
• Protein dynamics and interactions: Investigates protein conformational dynamics and intra- or inter-protein interactions through simulated spin-label behavior.
• Complementing experimental EPR: Generates simulated spin-label data to complement and validate experimental EPR measurements.

Methodology:

Computationally attaches spin-label rotamer ensembles to protein models and evaluates configurations using scoring functions to simulate spin-label interactions and produce data that complement EPR/DEER experiments.