Computational study of protein secondary structure elements: Ramachandran plots revisited
Potential energy surface (PES) were built for nineteen amino acids using density functional
theory (PW91 and DFT M062X/6-311**). Examining the energy as a function of the φ/ψ
dihedral angles in the allowed regions of the Ramachandran plot, amino acid groups that
share common patterns on their PES plots and global minima were identified. These
patterns show partial correlation with their structural and pharmacophoric features.
Differences between these computational results and the experimentally noted permitted …
theory (PW91 and DFT M062X/6-311**). Examining the energy as a function of the φ/ψ
dihedral angles in the allowed regions of the Ramachandran plot, amino acid groups that
share common patterns on their PES plots and global minima were identified. These
patterns show partial correlation with their structural and pharmacophoric features.
Differences between these computational results and the experimentally noted permitted …
以上显示的是最相近的搜索结果。 查看全部搜索结果