Investigation of Monte Carlo, Molecular Dynamic and Langevin dynamic simulation methods for Albumin- Methanol system and Albumin-Water system

Abstract

Serum Albumin is the most aboundant protein in blood plasma. Its two major roles are<br />maintaining osmotic pressure and depositing and transporting compounds. In this paper,<br />Albumin-methanol solution simulation is carried out by three techniques including Monte<br />Carlo (MC), Molecular Dynamic (MD) and Langevin Dynamic (LD) simulations. By<br />investigating energy changes by time and temperature (between 273 to 313K), it is found that<br />MC method is not suitable for macromolecule simulations. Also by comparing optimized<br />energy in Albumin-water system and Albumin-methanol system,it is distinguished that<br />because of existing more hydrogen bondings Albumin-water system is more stable than<br />Albumin-methanol.