L-Alanine in a droplet of water: A density-functional molecular dynamics study

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L-Alanine in a droplet of water: A density-functional molecular dynamics study

We report the results of a Born-Oppenheimer molecular dynamics study on an L-alanine amino acid in neutral aqueous solution. The whole system, the L-alanine zwitterion and 50 water molecules, was treated quantum mechanically. We found that the hydrophobic side chain (R ) CH3) defines the trajectory...

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Bibliographic Details
Main Authors:	Degtyarenko, I., Jalkanen, Karl, Gurtovenko, A., Nieminen, R.
Format:	Journal Article
Published:	American Chemical Society 2007
Online Access:	http://pubs.acs.org/journals/jpcbfk/index.html http://hdl.handle.net/20.500.11937/18777

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