Record Display for the EPA National Library Catalog

RECORD NUMBER: 8 OF 8

OLS Field Name OLS Field Data
Main Title Simple Method for the Representation, Quantification, and Comparison of the Volumes and Shapes of Chemical Compounds.
Author Stouch, T. R. ; Jurs, P. C. ;
CORP Author Pennsylvania State Univ., University Park.;Health Effects Research Lab., Research Triangle Park, NC.
Year Published 1986
Report Number EPA-R-811037; EPA/600/J-86/048;
Stock Number PB86-200912
Additional Subjects Computer graphics ; Mathematical models ; Volume ; Algorithms ; Organic compounds ; Computerized simulation ; Molecular structure ; Reprints ; Molecular models ; Surface area ; Three dimensional
Holdings
Library Call Number Additional Info Location Last
Modified
Checkout
Status
NTIS  PB86-200912 Most EPA libraries have a fiche copy filed under the call number shown. Check with individual libraries about paper copy. 06/21/1988
Collation 12p
Abstract
A conceptually and computationally simple method for the definition, display, quantification, and comparison of the shapes of three-dimensional mathematical molecular models is presented. Molecular or solvent-accessible volume and surface area can also be calculated. Algorithms, programming considerations, accuracy, and time and storage requirements are discussed. The method requires no extensive programming skills and could be implemented on a desk-top computer.