ESTIMATION OF EQUILIBRIUM-CONSTANTS USING AUTOMATED GROUP-CONTRIBUTION METHODS

Citation
Rg. Forsythe et al., ESTIMATION OF EQUILIBRIUM-CONSTANTS USING AUTOMATED GROUP-CONTRIBUTION METHODS, Computer applications in the biosciences, 13(5), 1997, pp. 537-543
Citations number
12
Categorie Soggetti
Mathematical Methods, Biology & Medicine","Computer Sciences, Special Topics","Computer Science Interdisciplinary Applications","Biology Miscellaneous
ISSN journal
02667061
Volume
13
Issue
5
Year of publication
1997
Pages
537 - 543
Database
ISI
SICI code
0266-7061(1997)13:5<537:EOEUAG>2.0.ZU;2-R
Abstract
Motivatin: Group contribution methods are frequently used for estimati ng physical properties of compounds from their molecular structures. A n algorithm for estimating Gibbs energies of formation through group c ontribution methods has been automated in an object-oriented framework . The algorithm decomposes compound structures according to a basis se t of groups. It permits the use of wildcards and is able to distinguis h between ring groups and chain groups that use similar search structu res. Past methods relied on manual decomposition of compounds into con stituent groups. Results: The software is writtn in Common LISP and re quires <2 min to estimate Gibbs energies of formation for a database o f 780 species of varying size and complexity. The software allows rapi d expansion to incorporate different basis sets and to estimate a vari ety of other physical properties.