Van der Waals surface

Van der Waals surface area (abbreviated variously as vdWSA, VSA, WSA), also van der Waals surface or van der Waals envelope (after Johannes Diderik van der Waals) is the imaginary surface of the union of spherical atom surfaces defined by the so-called van der Waals radius of each atom in the molecule representation. The van der Waals surface enclosed volume reference is molecular volume.

Both van der Waals surface and molecular volume are abstract representation of molecules, rather than "real" surfaces and volumes of molecules.

CPK models of molecules may actually picture the van der Waals surfaces, if based on van der Waals radii.

Further reading

• DC Whitley, Van der Waals surface graphs and molecular shape, Journal of Mathematical Chemistry, Volume 23, Numbers 3-4, 1998, pp. 377–397(21).
• M. Petitjean, On the Analytical Calculation of van der Waals Surfaces and Volumes: Some Numerical Aspects, Journal of Computational Chemistry, Volume 15, Number 5, 1994, pp. 507–523.

External links

• VSAs for various molecules by Anton Antonov, The Wolfram Demonstrations Project, 2007.
• Van der Waals radii, Structural Biology Glossary, Image Library of Biological Macromolecules.
• Analytical calculation of van der Waals surfaces and volumes.