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Article

Substrate binding mechanism of HIV-1 protease from explicit-solvent atomistic simulations.

Journal of the American Chemical Society - 26 Aug 2009

Pietrucci Fabio, Marinelli Fabrizio, Carloni Paolo, Laio Alessandro

Abstract excerpt

The binding mechanism of a peptide substrate (Thr-Ile-Met-Met-Gln-Arg, cleavage site p2-NC of the viral polyprotein) to wild-type HIV-1 protease has been investigated by 1.6 micros biased all-atom molecular dynamics simulations in explicit water. The configuration space has been explored biasing...

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PMID: 19645490
DOI: 10.1021/ja903045y

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PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 2 Sept 2026. Prepared record publication-19645490-2026-09-02.2. Manifest publication-graph-cohort-2026-09-02.2.

Source receipt: PubMed via Helena Literature Corpus, retrieved 2 Sept 2026.

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