Molekulární modelování biodegradabilních polymerů

Abstract

In present thesis, molecular modeling was used to calculate the miscibility of biodegradable polymers with drugs. Two methods for the calculation of miscibility were compared: method based on the Flory - Huggins theory and method based on cohesive energy density. The models were subjected to geometry optimization, molecular dynamics, calculations of Flory - Huggins parameter and cohesive energy calculations. Calculations were carried out in a forcefields COMPASS, PCFF, Dreiding with different lengths of polymer chains, and varying amount of drug molecules.