G.-J. Bekker

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.

This paper uses a computational method to simulate the binding mechanism of bosentan to hETB, identifying key steps like fly-casting and ligand-sliding.

This study accelerates molecular dynamics simulations using ultrasound to study ligand binding pathways on proteins, revealing previously undetectable kinetic features and binding pathways.