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The van der Waals surface area (abbreviated variously as vdWSA, VSA, WSA), also van der Waals surface or van der Waals envelope (after van der Waals) is the surface of the union of the spherical atomic surfaces defined by the van der Waals radius of each component atom in the molecule. The van der Waals surface encloses a volume called molecular volume.
Both van der Waals surface and molecular volume are conventional abstractions, rather than "real" surface and volume of a molecule.
The 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.
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