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

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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...

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Bibliographic Details
Main Authors:	Jalkanen, Karl, Degtyarenko, I., Nieminen, R., Cao, X., Nafie, L., Zhu, F., Barron, L.
Format:	Journal Article
Published:	Springer-Verlag 2007 2007
Online Access:	http://hdl.handle.net/20.500.11937/12719

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