The program AMBER 3.0 Rev.A has been used in a molecular mechanical study of two conformational models for the title compound on a simplified solid-state model with hexagonal coordination. Results show that the right-handed model is the minimum energy structure with a relative stability of 20 kcal mol-1 residue. Molecular dynamics trajectories show less torsion angle variability in the backbone than in the side chain, according to the packing environment of each residue
Посилання на статтю:
Molecular mechanics and molecular dynamics simulations of the hexagonal crystalline form of the helical polyamide poly (a-isobutyl- L- aspartate ) / Carlos Alembn*, Jordi Bella~ and Juan J. Perez // Polymer. – 1994. – Vol 35. – P. 2596-2599.