BiophysicsBiophysics and PhysicobiologyPeer-reviewed
Binding free-energy landscapes of small molecule binder and non-binder to FMN riboswitch: All-atom molecular dynamics
Junichi Higo, Gert‐Jan Bekker, Narutoshi Kamiya…·Yoshifumi Fukunishi
This study uses molecular dynamics to compare binding free-energy landscapes of two structurally similar ligands to an FMN riboswitch, revealing distinct binding pathways and orientation effects.