Alkaline earth metals, Calcium and Strontium, are soft materials with a stable fcc crystal structure. In this work we have applied the Naval Research Laboratory Tight-Binding (NRL-TB) method to these materials using total energies and energy bands …
All-atom molecular dynamics is used to investigate the structural, energetic, and dynamical properties of polyacrylamide (PAM) oligomers of different lengths solvated in pure glycerol, a 90:10 glycerol–water mixture, and pure water. We predict that …
A tertiary structure governs, to a great extent, the biological activity of a protein in the living cell and is consequently a central focus of numerous studies aiming to shed light on cellular processes central to human health. Here, we aim to …