“Investigating Ligand-Driven Conformational Changes in Adenylate Kinase Using String Free Energy Simulations”

https://pubmed.ncbi.nlm.nih.gov/38117131

This study utilizes string free energy simulations to investigate ligand-driven conformational changes in adenylate kinase, elucidating the free energy profiles for enzyme opening and ligand release, and revealing a three-step ligand release process.