Surface Assessment via Grid Evaluation (SuAVE) for Every Surface Curvature and Cavity Shape

Surface Assessment via Grid Evaluation (SuAVE) for Every Surface Curvature and Cavity Shape

Thereza A. Soares

Department of Chemistry, FFCLRP, University of São Paulo, Brazil

The Surface Assessment via Grid Evaluation (SuAVE) software was developed to account for the effect of curvature in the calculations of structural properties of chemical interfaces regardless of chemical composition, asymmetry, and level of atom coarseness. It employs differential geometry techniques, enabling the representation of chemical surfaces as fully differentiable. In this talk, I will present an overview of the latest developments of SuAVE to treat closed surfaces and complex cavity shapes. These developments expand the repertoire of curvature-dependent analyses for membranes (e.g. area per lipid, density profiles, membrane thickness, deuterium order parameters, volume per lipid, surface curvature angle) to include new functionalities applicable to soft matter (e.g. sphericity, average radius, principal moment of inertia and roundness) and crystalline porous materials (e.g. pore diameter, internal void volume, total area, and the total void volume of the unit cell structure). Chemical systems with high and low atom density can be handled. SuAVE is freely available from https://github.com/SuAVE-Software/source and https://www.biomatsite.net/.