In Silico Study of Global Structure of Human Serum Albumin

ABSTRACT Using a molecular dynamics (MD) method, the structural changes of albumin with temperature in the presence of salts provide mechanistic insights about the structural changes and deterministic factors that participate in albumin denaturation. These studies may be helpful in understanding the mechanism by which albumin helps the body in controlling its temperature against threatening elevations. However, there are miscellaneous reports studying the effect of temperature and denaturant surfactants on albumin structure using experimental techniques—for example, Circular Dichroism (CD) and Differential Scanning Calorimetry (DSC)—in addition to theoretical studies such as in silico experiments performed using techniques such as MD. In the present work, GROMACS software was used to study albumin simulation under different conditions. The simulation was carried out for 2 ns at 310 and 313 K in a dodecahedral box filled with simple point charge (SPC) water. The results obtained through various parameter a...