Article ID Journal Published Year Pages File Type
5381512 Chemical Physics Letters 2013 4 Pages PDF
Abstract

- Br− can stabilize the zwitterionic form of arginine in an isolated cluster.
- Zwitterionic and canonical minima are very close in energy for Br−·Arg.
- The canonical tautomer is lower in energy for the Cl−·Arg cluster.
- Conformation is crucial in determining canonical vs zwitterion relative energies.
- Comparison to experiment suggests that messenger tagged IR experiments are vital.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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