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

ABSTRACT: 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 the chemical composition, asymmetry, and level of atom coarseness. It employs differential geometry techniques, enabling the representation of chemical surfaces as fully differentiable. In this article, we present novel developments of SuAVE to treat closed surfaces and complex cavity shapes. These developments expand the repertoire of curvature-dependent analyses already available in the previous version of SuAVE (e.g., area per lipid, density profiles, membrane thickness, deuterium-order parameters, volume per lipid, and surface curvature angle) to include new functionalities applic

SUBMITTER: Santos DES 

PROVIDER: S-EPMC9554907 | biostudies-literature | 2022 Oct

REPOSITORIES: biostudies-literature