A theoretical study of the catalytic mechanism of lactate dehydrogenase enzyme on different model systems was carried out with the help of the PM3 semi-empirical procedure and an ab initio method at the 4-31G and 6-31G\*\* basis sets at a Hartree-Fock (HF) level of theory. The geometry, transition
Geometry-dependent connectivity indices for the characterization of molecular structures
✍ Scribed by K. Balasubramanian
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 514 KB
- Volume
- 235
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
Geometry-dependent connectivity indices are proposed based on the Euclidian connectivity distances between the nuclei for characterizing the molecular structures. It is shown that these indices are directly related to the compactness of molecules in the three-dimensional space and thus these indices differentiate structures which otherwise may not be differentiated by graph-theoretical indices as exemplified with chrysene and benzo(c)phenamhrene.
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