Density functional study of infinite polyserine chains
Abstract
Two different helical conformations (α and 3–10 helices) of polyserine are studied using density functional theory. The infinite system characterized by exact translational–rotational symmetry is examined in vacuum using the BLYP exchange–correlation functional. Geometry analysis in terms of hydrogen bond strength and total energies of the different conformers are presented. The structural changes due to the presence of the