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Orientador(es)
Resumo(s)
Several geometric-based methods have been developed for the last two to three decades to detect and identify cavities (i.e., putative binding sites) on proteins, as needed to study protein–ligand interactions and protein docking. This paper introduces a new protein cavity method, called CavVis, which combines voxelization (i.e., a grid of voxels) and an analytic formulation of Gaussian surfaces that approximates the solvent-excluded surface. This method builds upon visibility of points on protein surface to find its cavities. Specifically, the visibility criterion combines three concepts we borrow from computer graphics, the field-of-view of each surface point, voxel ray casting, and back-face culling.
Descrição
Palavras-chave
Protein pocket Protein pocket detection Protein cavity Protein cavity detection Molecular graphics
Contexto Educativo
Citação
2019-SimoesGomes
Editora
American Chemical Society