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A decomposition of intermolecular interaction energy in MNDO and AM1 semiempirical MO theories

✍ Scribed by Asit Kumar Chandra; M. Banerjee

Book ID
113257927
Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
684 KB
Volume
280
Category
Article
ISSN
0166-1280

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An examination of intermolecular and intramolecular hydrogen bonding in biomolecules by AM1 and MNDO/M semiempirical molecular orbital studies
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The recent NMDO/M modification and parameterization of the MNDO molecular orbital method has been used to analyze intermolecular hydrogen bonding between amino acids and water, and intramolecular hydrogen bonding in monosaccharides. The results have been compared to AM1 calculations on the same syst