Ab initio molecular orbital calcuiations using a contracted basis of gaussian orbitals on the system methanethiol/imidazole are reported. For the hydrogen bond S---H---N in this system, which was chosen as a mode1 for the active site of papain, a double-well potential was found at a S-N separation o
Ab Initio molecular orbital study on the thermostability of the extreme thermophile tRNA: Role of the base stacking
โ Scribed by Misako Aida; Chikayoshi Nagata; Iwao Ohmine; Keiji Morokuma
- Publisher
- Elsevier Science
- Year
- 1982
- Tongue
- English
- Weight
- 598 KB
- Volume
- 99
- Category
- Article
- ISSN
- 0022-5193
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Kcccivud 4 Ocrobcr I97 3 Gaussian orbital calculations 01. the ESR coupling consrunts in the PI-2 radical arc prescnred, in cscellcnt agree mcnt with experiment.
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Characteristics of the Watson-Crick-type hydrogen-bonded base pairs, thymine-adenine and cytosineguanine, are presented. These were established using an ab initio molecular orbital method. Base-base interactions are revealed to have dominant roles in the structures of nucleic acids and also in their