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  • Development and applications of coarse-grained (CG) and multiscale all-atom/coarse-grained (AA/CG) methods for biomolecules (proteins, nucleic acids,and carbohydrates)and mechanistic study of large bimolecular systems.

  • Multiscale modeling of biomolecular recognition, protein-ligand interactions.

  • Protein–membrane interactions.

  • Free energy simulations and enhanced sampling methods.

  • Modeling host-pathogen interactions in infectious diseases and innate immune response.

  • Interaction of carbohydrates (glycans) with proteins and membrane.

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