Ab initio calculations of proton potential functions of some rhodopsin modelling systems
✍ Scribed by D. Hadz̆i; J. Koller; M. Hodos̆c̆ek
- Book ID
- 119117128
- Publisher
- Elsevier Science
- Year
- 1988
- Tongue
- English
- Weight
- 482 KB
- Volume
- 168
- Category
- Article
- ISSN
- 0166-1280
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## Abstract Calculations at the STO‐3G and 4–31G levels have been carried out on propylamine and ethylmethylamine, using geometries determined by molecular mechanics by allowing complete molecular relaxation in all degrees of freedom except for torsion about the central bond, and at 30° increments
interactions is presented, in which a ctassica1 mode1 due to Kirkwood is used to derive an expression for the potentisf affecting a molecule due to a solvent. From this the quantum rne~h~n~c~ h~m~itoni~n for the mofecule in the presence of the solvent can be deduced, and a variation& minimizatian of