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Article

Escape of a Small Molecule from Inside T4 Lysozyme by Multiple Pathways.

Biophysical journal - 13 Mar 2018

Nunes-Alves Ariane, Zuckerman Daniel M, Arantes Guilherme Menegon

Abstract excerpt

The T4 lysozyme L99A mutant is often used as a model system to study small-molecule binding to proteins, but pathways for ligand entry and exit from the buried binding site and the associated protein conformational changes have not been fully resolved. Here, molecular dynamics simulations were employed to model benzene exit from its binding cavity using the weighted ensemble (WE) approach to enhance sampling of...

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Identifiers

PMID: 29539393
DOI: 10.1016/j.bpj.2018.01.014
PMCID: PMC5883560

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PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 6 Sept 2026. Manifest publication-graph-cohort-2026-09-06.1.

Source receipt: pubmed, retrieved 6 Sept 2026.

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