Record Display for the EPA National Library Catalog
RECORD NUMBER: 452 OF 760Main Title | Simple Method for the Representation, Quantification, and Comparison of the Volumes and Shapes of Chemical Compounds. | |||||||||||
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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 | |||||||||||
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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. |