A new force field for atomistic simulations of aqueous tertiary butanol solutions
โ Scribed by Lee, Maeng Eun; van der Vegt, Nico F. A.
- Book ID
- 121331128
- Publisher
- American Institute of Physics
- Year
- 2005
- Tongue
- English
- Weight
- 402 KB
- Volume
- 122
- Category
- Article
- ISSN
- 0021-9606
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๐ SIMILAR VOLUMES
## Abstract **BACKGROUND:** Owing to the rapid depletion of petroleum fuel, the production of bioโbutanol has attracted much attention. However, low butanol productivity severely limits its potential industrial application. It is important to establish an approach for recovering lowโconcentration b
In this article we compare different force fields that are widely used (Gromacs, Charmm-22/x-Plor, Charmm-27, Amber-1999, OPLS-AA) in biophysical simulations containing aqueous NaCl. We show that the uncertainties of the microscopic parameters of, in particular, sodium, and, to a lesser extent, chlo