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Article

Molecular dynamics simulations reveal multiple pathways of ligand dissociation from thyroid hormone receptors.

Biophysical journal - 1 Sept 2005

Martínez Leandro, Sonoda Milton T, Webb Paul, Baxter John D, Skaf Munir S, Polikarpov Igor

Abstract excerpt

Nuclear receptor (NR) ligands occupy a pocket that lies within the core of the NR ligand-binding domain (LBD), and most NR LBDs lack obvious entry/exit routes upon the protein surface. Thus, significant NR conformational rearrangements must accompany ligand binding and release. The precise nature of these processes, however, remains poorly understood. Here, we utilize locally enhanced sampling (LES) molecular...

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Identifiers

PMID: 15980170
DOI: 10.1529/biophysj.105.063818
PMCID: PMC1366704

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PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 7 Sept 2026. Manifest publication-graph-cohort-2026-09-07.1.

Source receipt: pubmed, retrieved 7 Sept 2026.

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