Cooperative Conformational Changes of the Helix Structures of Biopolymers and Analogous Model Substances in Solution

Solvation model induced structural chang

Solvation model induced structural changes in peptides. A quantum chemical study on Ramachandran surfaces and conformers of alanine diamide using the polarizable continuum model

✍ Ilona Hudáky; Péter Hudáky; András Perczel 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 289 KB

## Abstract Potential energy surfaces of the model peptide HCO‐L‐Ala‐NH~2~ were calculated using polarizable continuum model (PCM) for the description of aqueous solution at RHF/3‐21G, RHF/6‐31+G(d), and B3LYP/6‐31+G(d) levels of theory. Energy minima were optimized at all three levels as well as a