Rnd Project
Rnd Project
-
This project investigates the molecular basis of inhibitor selectivity between MMP2 and MMP9 using an integrated multiscale computational approach. Although both enzymes belong to the matrix metalloproteinase (MMP) family and share high structural similarity, subtle differences in their active sites can lead to distinct binding behaviors of inhibitors. Understanding these differences is crucial for designing selective therapeutic agents with reduced off-target effects.
At TSLab, we combine quantum chemical calculations, molecular dynamics (MD) simulations, and enhanced sampling techniques to capture both electronic-level interactions and dynamic conformational behavior of protein–ligand systems. This integrated approach enables a deeper understanding of how selectivity emerges from the interplay of structure, dynamics, and energetics.
At TSLab, we combine quantum chemical calculations, molecular dynamics (MD) simulations, and enhanced sampling techniques to capture both electronic-level interactions and dynamic conformational behavior of protein–ligand systems. This integrated approach enables a deeper understanding of how selectivity emerges from the interplay of structure, dynamics, and energetics.