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Molecules in Motion: Computer Simulations Lead to a Better Understanding of Protein Structures

two molecules binding to a larger molecule.

This graphic shows two potential inhibitors for the enzyme HIV-1 integrase. The green structure on the left side represents an inhibitor designed after initial x-ray crystallography studies of integrase structure. The purple structure on the right side shows a new, more flexible orientation for a potential inhibitor designed by the McCammon group's computer simulations.

Credit: J. Andrew McCammon, University of California, San Diego

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