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...
| Main Authors: | , , , |
|---|---|
| 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 |