Impact of oxetane incorporation on the structure and stability of alpha-helical peptides

Abstract

Peptide-based drugs combine advantages of larger biological therapeutics with those of small molecule drugs, but they generally display poor permeability and metabolic stability. Recently, we introduced a new type of...

Energetics and J-coupling constants for Ala, Gly, and Val peptides demonstrated using ABEEM polarizable force field in vacuo and an aqueous solution

“…Unlike the quantum mechanical method, these FF methods are based on molecular mechanics, which are attractive because they consider atoms as rigid particles equipped with an averaged electronic magnitude of freedom and therefore, have a much lower computational overhead, which allows the simulation of larger systems on a longer time scale. Additional improvements in the affordability of this high-level ab initio method have been utilised to upgrade the genial potentials of proteins, such as AMBER, [22][23][24][25][26][27][28][29][30] OPLS/AA, 25,[28][29][30][31][32][33] CHARMM, 27,31,[34][35][36][37][38][39] and Gromos, 31,[40][41][42][43][44] which are the most widely used models among others. The electrostatic properties of atoms within these FF methods were obtained by locating a point partial charge at the site of the atomic nucleus.…”