molecular dynamics simulations

An atomistic model for molecular dynamics (MD) simulations of the single chain poly(acrylic acid) (PAA), terminally substituted with two pyrene moieties, was developed. MD simulations of the structure and conformational dynamics of pyrene-labeled PAA for a varying dissociation degree (α) of the COOH group revealed that the attachment of pyrene dyes to PAA alters significantly its conformational behavior. At acidic pH (α = 0), the PAA chain collapsed into the random coil conformation, so that the two pyrene moieties formed the stable π-π stacking structure.

A brief historical overview towards the contribution of two famous Lviv scholars -- Marian Smoluchowski and Stanisław Ulam -- to the development of modern physical science fields such as molecular modeling and computer simulations is presented and discussed in connection with recent studies carried out in Lviv universities and research institutions.