Investigation of Ethanol Effect on Albumin Active Site by Simulation Methods and Calculation of its Heat Capacity

Serum Albumin is the most abundant protein in blood plasma. Its two major roles are maintaining osmoticpressure and depositing and transporting compounds. In this paper Albumin-Ethanol/Water solutionssimulations are carried out by three techniques including Monte Carlo (MC), Molecular Dynamic (MD) andLangevin Dynamic (LD) simulations in aqueous solutions. Investigation the energy changes with time andtemperature (between 273K to 303K) showed that MC technique is not suitable for macromolecule simulations.Also by comparing optimized energy in Albumin-water system and Albumin-Ethanol systems, it isdistinguished that Albumin-Ethanol systems are more stable. So Ethanol can poison Albumin. Also the heatcapacity of these systems is evaluated and it is shown that if the molecular mass of solvent increases, the valueof heat capacity becomes more.