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RECORD NUMBER: 8 OF 10

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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	Some EPA libraries have a fiche copy filed under the call number shown.		07/26/2022

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.

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