Ontology highlight
ABSTRACT:
SUBMITTER: Nunes-Alves A
PROVIDER: S-EPMC5883560 | biostudies-literature | 2018 Mar
REPOSITORIES: biostudies-literature
Nunes-Alves Ariane A Zuckerman Daniel M DM Arantes Guilherme Menegon GM
Biophysical journal 20180301 5
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 low-probability unbinding trajectories. Independent WE simulations revealed four path ...[more]