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Article

Gated binding of ligands to HIV-1 protease: Brownian dynamics simulations in a coarse-grained model.

Biophysical journal - 1 Jun 2006

Chang Chia-En, Shen Tongye, Trylska Joanna, Tozzini Valentina, McCammon J Andrew

Abstract excerpt

The internal motions of proteins may serve as a "gate" in some systems, which controls ligand-protein association. This study applies Brownian dynamics simulations in a coarse-grained model to study the gated association rate constants of HIV-1 proteases and drugs. The computed gated association rate constants of three protease mutants, G48V/V82A/I84V/L90M, G48V, and L90M with three drugs, amprenavir, indinavir,...

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Identifiers

PMID: 16533835
DOI: 10.1529/biophysj.105.074575
PMCID: PMC1459512

Provenance

PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 7 Sept 2026. Manifest publication-graph-cohort-2026-09-08.1.

Source receipt: pubmed, retrieved 7 Sept 2026.

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