Y. 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.

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 paper uses enhanced conformational sampling to study the binding mechanism of a phosphorylated peptide to a 14-3-3 protein, identifying stable clusters and a phosphorylation-dependent binding process.