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Computational Molecular Engineering is an avenue to design, test, analyze and visualize the interactions of biological systems. Molecular Dynamics (MD) allows the atomic movement of molecules under similar in vitro conditions. Combined with machine/deep learning, all-atom and reduced order MD modeling analysis methods provide a detailed insight on biomolecular complexes and their modes of action in bacterial resistance, biomaterial and biomarker-bioreceptor development. Host: Sandrasegaram Gnanakaran |