| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 9591065 | Journal of Molecular Structure: THEOCHEM | 2005 | 6 Pages |
Abstract
We present QM/MM molecular dynamics simulations of aqueous solutions of polyols. The solute is treated at the AM1 semiempirical level and the TIP3P potential is used for the water molecules. We focus our attention on the intramolecular/intermolecular hydrogen bond balance and try to analyse the role of water in the sweet taste mechanism of polyols.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
M.T.C. Martins Costa,