How mono-valent cations bend peptide turns and a first-principles database of amino acids and dipeptides
Abstract
In this contribution we detail our efforts to investigate the structural effects of cations binding to peptides and amino acids. We perform first-principles studies employing long-range dispersion-corrected approximate density-functional theory and compare to gas-phase experiments.
- Publication:
-
International Conference of Computational Methods in Sciences and Engineering 2014 (ICCMSE 2014)
- Pub Date:
- October 2014
- DOI:
- 10.1063/1.4897692
- Bibcode:
- 2014AIPC.1618..119B