One of my major research goal is to pursue theoretical and numerical modeling connecting molecular and macroscopic length scales to improve basic understanding of soft-matter and biological systems, both from a fundamental and an applied point of view. These aims imply development of appropriate molecular models and efficient computational techniques, incorporating accurate force fields for intra- and intermolecular interactions. We use theoretical tools from Statistical Mechanics and develop effeicient Molecular Dynamics (MD) and Monte Carlo (MC) techniques and various free energy calculation methods to study various problems of current interest.