Solvent-accessible surfaces of proteins and nucleic acids

Science. 1983 Aug 19;221(4612):709-13. doi: 10.1126/science.6879170.

Abstract

A method is presented for analytically calculating a smooth, three-dimensional contour about a molecule. The molecular surface envelope may be drawn on either color raster computer displays or real-time vector computer graphics systems. Molecular areas and volumes may be computed analytically from this surface representation. Unlike most previous computer graphics representations of molecules, which imitate wire models or space-filling plastic spheres, this surface shows only the atoms that are accessible to solvent. This analytical method extends the earlier dot surface numerical algorithm, which has been applied in enzymology, rational drug design, immunology, and understanding DNA base sequence recognition.

Publication types

  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, P.H.S.

MeSH terms

  • Aspartate Carbamoyltransferase
  • Computers
  • Heme
  • Nucleic Acid Conformation*
  • Protein Conformation*
  • Solvents
  • Superoxide Dismutase
  • Trypsin
  • Trypsin Inhibitors

Substances

  • Solvents
  • Trypsin Inhibitors
  • Heme
  • Superoxide Dismutase
  • Aspartate Carbamoyltransferase
  • Trypsin