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Article

Restrained molecular dynamics simulations of HIV-1 protease: the first step in validating a new target for drug design.

Biopolymers - 15 Jun 2006

Perryman Alexander L, Lin Jung-Hsin, McCammon J Andrew

Abstract excerpt

To test the anticorrelated relationship that was recently displayed in conventional molecular dynamics (MD) simulations, several different restrained MD simulations on a wild type and on the V82F/I84V drug-resistant mutant of HIV-1 protease were performed. This anticorrelated relationship refers to the observation that compression of the peripheral ear-to-cheek region of HIV protease (i.e., the elbow of the flap...

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PMID: 16508951
DOI: 10.1002/bip.20497

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