Evaluation and Optimization of a Force Field for Crystalline Forms of Mannitol and Sorbitol
No === Two force fields, the GROMOS53A5/53A6 (united atom) and the AMBER95 (all atom) parameter sets, coupled with partial atomic charges derived from quantum mechanical calculations were evaluated for their ability to reproduce the known crystalline forms of the polyols mannitol and sorbitol. The f...
| Main Authors: | , , , , , |
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| Language: | en |
| Published: |
2010
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| Subjects: | |
| Online Access: | http://hdl.handle.net/10454/4625 |