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The students in our group are developing and applying computer simulation methods to study biomolecular structure, dynamics and function. With the molecular dynamics method, we use computers to solve the equations of motion of the atoms in enzymes, and to evaluate how well inhibitor molecules such as possible new pharmaceuticals bind. Students trained in our group are able to choose among a variety of career paths in universities, industry, or government laboratories.

Keywords: drug discovery, enzyme inhibitors, computer simulation

Track(s):
Molecular Pharmacology
MCB