title: Macromolecular shape and surface maps by solvent exclusion.
abstract: A quantitative function equivalent to the "molecular" surface proposed by F. M. Richards [(1977) Annu. Rev. Biophys. Bioeng. 6, 151--176] is defined by the closest approach of solvent spheres to a macromolecule. The function can be used to visualize surface topography, polarity, and charge either as a three-dimensional net or by mapping onto a plane; to calculate surface areas; and to demarcate complementary sites in contacts between subunits. Applications to shape-specific recognition in protein structure and aggregation are discussed.
mesh_terms: D008706:Methemoglobin; D010455:Peptides; D011485:Protein Binding; D011487:Protein Conformation; D012997:Solvents; D013499:Surface Properties
chemical_list: D010455:Peptides; D012997:Solvents; D008706:Methemoglobin
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