Role of hydration in determining the structure and vibrational spectra of L-alanine and N-acetyl L-alanine N'-methylamide in aqueous solution: a combined theoretical and experimental approach
In this work we have utilised recent density functional theory Born-oppenheimer molecular dynamics simulations to determine the first principles locations of the water molecules in the first solvation shell which are responsible for stabilizing the zwitterionic structure of L-alanine. Previous work...
| Main Authors: | , , , , , , |
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| Format: | Journal Article |
| Published: |
Springer-Verlag 2007
2007
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| Online Access: | http://hdl.handle.net/20.500.11937/12719 |