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- Large scale molecular dynamics simulations of processes at bio-organic and bio-inorganic surfaces and interfaces;
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Molecular modeling of self-assembly and folding of DNA and RNA based materials;
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Design and self-assembly of nanoparticles;
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Properties of polymer nanocomposites;
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Three-dimensional structure prediction of proteins and nucleic acids;
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In silico materials characterization: mechanical properties, DMA, optical properties, chemical stability, morphological diagram, effect of environment, role of additives, plasticizers, antioxidants and impurities;
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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.
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