GUARDD: user-friendly MATLAB software for rigorous analysis of CPMG RD NMR data

Area of Science:

• Biophysics
• Structural Biology
• Biochemistry

Background:

• Nuclear Magnetic Resonance (NMR) spectroscopy is crucial for studying molecular dynamics.
• Carr-Purcell Meiboom-Gill relaxation dispersion (CPMG RD) experiments provide insights into protein and RNA dynamics in the μs-ms timescale.
• Analysis of CPMG RD data is complex due to large datasets and numerous fitting parameters, posing challenges for researchers.

Purpose of the Study:

• To introduce GUARDD, an open-source software package designed to streamline and improve the analysis of CPMG RD NMR data.
• To provide an intuitive graphical user interface and robust analytical tools for researchers.
• To facilitate the accurate assessment of kinetic, thermodynamic, and structural details of biomolecular dynamics.

Main Methods:

• Development of a MATLAB-based software package, GUARDD, featuring a graphical user interface.
• Implementation of global fitting capabilities for multi-field, multi-temperature, and multi-coherence data.
• Inclusion of χ(2)-mapping procedures using grid-search and Monte Carlo methods for enhanced fitting accuracy assessment.

Main Results:

• GUARDD offers an intuitive platform for organizing and automating CPMG RD data analysis.
• The software enables global fitting and provides advanced methods for assessing fitting accuracy.
• Features like RD Simulator aid in experimental design and serve as a educational tool.

Conclusions:

• GUARDD addresses the need for user-friendly and accurate analysis of CPMG RD NMR data.
• The software is expected to significantly benefit the RD NMR research community.
• GUARDD enhances accessibility and accuracy in the study of protein and RNA dynamics.