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R G Forsythe

Publications and source records attributed to R G Forsythe.

4 recordsLinked to original sources
PubMed1997

Estimation of equilibrium constants using automated group contribution methods.

MOTIVATION: Group contribution methods are frequently used for estimating physical properties of compounds from their molecular structures. An algorithm for estimating Gibbs energies of formation through group contribution methods has been automated in an object-oriented framework. The algorithm decomposes compound structures according to a basis set of groups. It permits the use of wildcards and is able to distinguish between ring groups and chain groups that use similar search structures. Past methods relied on manual decomposition of compounds into constituent groups. RESULTS: The software is written in Common LISP and requires < 2 min to estimate Gibbs energies of formation for a database of 780 species of varying size and complexity. The software allows rapid expansion to incorporate different basis sets and to estimate a variety of other physical properties.

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PubMed1983

Unusual side effects of clomipramine associated with yawning.

Although there have been previous reports of decreased sexual capacity as a side effect of antidepressants (1-3), the authors know of no previous records of increased capacity of the type described in the following reports, or of reports of side effects associated with yawning. Observation of unusual yawning-associated side effects is now reported, in order to alert clinicians to a possible side effect that can influence patient-compliance with the prescribed medication regimen.

Adult↗
PubMedDate not supplied

Model reduction in the computational modeling of reaction systems.

The underlying assumption for most lumping techniques is that the reduced models must be valid for the entire composition space. This is a harsh requirement that often limits the models that are generated. The scheme that is presented here uses the inherent structure of reaction systems to divide the composition space into regions. Within each region, the order-of-magnitude relationships that exist between terms in the rate equations are used to systematically reduce the order and coupling of the model. The full system is then described through piecewise combination of these simpler, region-specific models. Although these reduced models are based on assumptions that make them invalid globally, they are accurate within the regions for which they have been crafted.

Algorithms↗