A system and method for design of polymeric carrier for controlled release of molecules is provided. The method includes receiving a plurality of input parameters of a polymeric carrier, a solvent, and molecules to be released from the polymeric carrier from a database and performing Molecular Dynamics (MD) simulations to estimate thermodynamic and transport properties of the polymeric carrier, the solvent and the molecules to be released using on one or more input parameters from the plurality of input parameters. Based on the estimated thermodynamic and transport properties, swelling and degradation kinetics of the polymeric carrier and release kinetics of the molecules to be released from the polymeric carrier is estimated and generating a proposed formulation based on difference between estimated released kinetics and the targeted release kinetics of the molecules.