Ab initio molecular dynamics study of ascorbic acid in aqueous solution
โ Scribed by Costanzo, F.; Sulpizi, M.; Vandevondele, J.; Valle, R. G. Della; Sprik, M.
- Book ID
- 121222238
- Publisher
- Taylor and Francis Group
- Year
- 2007
- Tongue
- English
- Weight
- 184 KB
- Volume
- 105
- Category
- Article
- ISSN
- 0026-8976
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๐ SIMILAR VOLUMES
The STOSG optimized structures of nine different staggered conformers of ascorbic acid are presented. The largest energy difference between the nine local minima is 5.1 kcal/mol. Comparison of the relative energies of the fully optimized structures of ascorbic acid conformers with those of nonoptimi
The co~~orrn~t~ons of ascorbic acid and its singly ionized antio~ xc found to ngrcc with the X-my structures. The calcuktions arc discussed in terms of the known chemistry of ascorbic acid and its metabolitcs.