SuAVE

SuAVE quantifies curvature-dependent geometrical and structural properties of chemical interfaces, with emphasis on biological membranes, to enable accurate calculation of area per lipid, volume per lipid, density profiles, membrane thickness, and curvature metrics.

Key Features:

• Radial base function interpolation: Uses radial base function interpolation to represent chemical interfaces as continuous, fully differentiable surfaces.
• Differentiable surface representation: Represents interfaces as fully differentiable surfaces suitable for differential analysis.
• Differential geometry calculations: Applies differential geometry techniques to compute curvature and related geometrical properties.
• Curvature-aware property computation: Computes area per lipid, volume per lipid, density profiles, and membrane thickness while accounting for local curvature.
• Robustness to composition and resolution: Operates irrespective of chemical composition, membrane asymmetry, or level of atom coarseness.
• Algorithm comparison: Enables comparison of curvature-dependent versus curvature-independent algorithms, showing significant differences for moderately to highly curved membranes.
• Demonstrated systems: Validated on tetraacylated and hexaacylated Lipid-A membranes and on surfactant micelles.

Scientific Applications:

• Membrane curvature analysis: Analysis of curvature-dependent membrane properties relevant to endocytosis, membrane fusion-fission, trafficking, and remodeling.
• Curved-interface characterization: Characterization of surfactant micelles and other curved chemical interfaces.
• Computational simulation analysis: Calculation of structural metrics from computational simulations to assess curvature effects on membrane properties.
• Method benchmarking: Benchmarking and evaluation of curvature-dependent versus curvature-independent structural property algorithms.

Methodology:

Interfaces are represented by radial base function interpolation to produce fully differentiable surfaces, and differential geometry techniques are applied to compute curvature and geometrical properties.