GUARDD

GUARDD analyzes Carr–Purcell–Meiboom–Gill relaxation dispersion (CPMG RD) NMR data to quantify microsecond-to-millisecond protein and RNA conformational dynamics and extract kinetic, thermodynamic, and structural parameters.

Key Features:

• Global fitting: Supports global fitting across multi-field, multi-temperature, and multi-coherence CPMG RD datasets to derive shared kinetic and thermodynamic parameters.
• χ²-mapping: Implements χ²-mapping procedures using grid-search and Monte Carlo methods to evaluate and refine fit accuracy.
• RD Simulator: Provides an RD Simulator for simulating relaxation dispersion data to assist experimental design and parameter exploration.
• Large-dataset handling: Handles extensive CPMG RD datasets characteristic of multi-condition experiments for comprehensive analysis.
• Parameter extraction: Extracts kinetic, thermodynamic, and structural information from relaxation dispersion fits.

Scientific Applications:

• Protein dynamics characterization: Quantifies conformational exchange processes in proteins on the microsecond-to-millisecond timescale.
• RNA dynamics characterization: Quantifies conformational exchange processes in RNA on the microsecond-to-millisecond timescale.
• CPMG RD experiment design: Informs design and optimization of CPMG RD experiments through simulation and parameter sensitivity analysis.

Methodology:

Implemented in MATLAB; performs global fitting across multi-field, multi-temperature, and multi-coherence datasets and applies χ²-mapping via grid-search and Monte Carlo methods.