• Large scale molecular dynamics simulations of processes at bio-organic and bio-inorganic surfaces and interfaces;
  • Molecular modeling of self-assembly and folding of DNA and RNA based materials;
  • Design and self-assembly of nanoparticles;
  • Properties of polymer nanocomposites;
  • Three-dimensional structure prediction of proteins and nucleic acids;
  • In silico materials characterization: mechanical properties, DMA, optical properties, chemical stability, morphological diagram, effect of environment, role of additives, plasticizers, antioxidants and impurities;
  • Materials Informatics and applications of machine learning to soft materials design;
  • Development of novel methods, software codes and workflows to validate and speed up simulations and implement novel techniques, automation, and machine learning.