A method to construct the dynamic landscape of a bio-membrane with experiment and simulation

Area of Science:

• Biophysics
• Computational Biology
• Biochemistry

Background:

• Biomolecular function relies on intricate molecular motions across various timescales.
• Existing biophysical methods struggle to comprehensively describe these dynamics.
• A unified concept for characterizing molecular dynamics has been lacking.

Purpose of the Study:

• To develop a method for constructing the "dynamic landscape" of biomolecules.
• To comprehensively describe molecular dynamics over a wide range of correlation times.
• To analyze the aggregate influence of multiple motions on different molecular positions and timescales.

Main Methods:

• Utilized carbon-13 Nuclear Magnetic Resonance (13C NMR) relaxation data.
• Employed molecular dynamics (MD) simulations.
• Combined dynamics detector methodology with a novel frame analysis of motion.

Main Results:

• Developed a method to characterize the dynamic landscape of biomolecules.
• Successfully separated motional amplitudes by type and timescale.
• Observed significant variations in motional amplitudes and correlation times based on molecular position.
• Characterized fully hydrated palmitoyl-oleoyl-phosphatidylcholine bilayers.

Conclusions:

• The new approach allows for a detailed description of the biomolecular dynamic landscape.
• Site-specific amplitudes of motion can be determined, separated by type and timescale.
• Understanding molecular dynamics is crucial for biomolecular function.