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. 1978 Jan;75(1):303-7.
doi: 10.1073/pnas.75.1.303.

Macromolecular shape and surface maps by solvent exclusion

J Greer, B L Bush

Macromolecular shape and surface maps by solvent exclusion

J Greer et al. Proc Natl Acad Sci U S A. 1978 Jan.

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.

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